SinCris 
Full software list


Last updated July 14th 1999

Software

2D and 3D image processing
Entered: Mon Jan 6 13:37:22 NFT 1997

Operating systems: .
Application fields: Graphics, visualization, virtual reality.
Description: 2D and 3D image processing
References: Foster Findlay Associates WWW Home Page
3D reconstruction
Entered: Tue Jan 7 11:19:50 NFT 1997

Operating systems: .
Application fields: Graphics, visualization, virtual reality.
Description: 3D reconstruction home page. 3D visualization software
References: Reconstruction Home Page
3DBbrowse
Entered: Mon Jan 6 13:32:14 NFT 1997

Operating systems: Windows, Unix, MacOS, VMS.
Application fields: Biology.
Description: New Web based browser, 3DBbrowse, makes now even
References: http://pdb.pdb.bnl.gov/3DBbrowser.html
ABSCYL
Entered: Thu Jun 19 8:53:13 DFT 1997

Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure, Structure determination.
Description: absorption correction for cylinders (very handy for needle shaped crystals)
References: http://www.chem.tamu.edu/services/crystal/programs/
ABSEN
Entered: Wed May 13 9:46:06 DFT 1998

Operating systems: Windows.
Distribution: Free academic
Application fields: Structure determination.
Bibliography: P. McArdle (1996). J. Appl. Cryst. 29,306
Description: Study and display of crystal structures, thermal ellipsoid plots, mouse based interactive editing of Shelx files with auto atom sort. RASTEP and RENDER have been added to the system giving realistic rendered 3D pictures from the same view as ORTEX direct from Shelx.INS files.
References: http://www.ucg.ie/cryst/software.htm
ABSORB
Entered: Tue Oct 22 16:32:58 DFT 1996

Type: Source.
Distribution: Free
Application fields: Scattering.
Description: Brennan-Cowan X-ray absorption, reflection and dispersion calculation. Calculates f' and f'' based on theoretical work of Cromer and Liberman calculates Rayleigh and Compton cross-section based on McMaster.
References: ftp://ftp.minerals.csiro.au/pub/xtallography/absorb/
ACNUC
Entered: Mon Jan 27 10:59:30 NFT 1997

Operating systems: Unix, Windows.
Languages: C.
Distribution: Free
Description: ACNUC is a retrieval system for the nucleotide sequence databases
References: Aacnuc.html
ALIGN
Entered: Thu Mar 19 9:01:42 NFT 1998

Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology.
Bibliography: J.Appl.Cryst. 30, 6, 1160, 1997
Description: Superimposition of proteins coordinates accounting for inserti oins and deletions
References: http://www-mslmb.niddk.nih.gov/gerson/al3.f
ALPHA
Entered: Wed Feb 5 9:20:31 NFT 1997

Operating systems: Unix, Irix, OSF1, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Chemistry, Diffraction, Minerals, Materials Science.
Bibliography: Jessen, S. M. & Kueppers, H. ; J. Appl. Cryst. 24, 239-242
Description: The program calculates the thermal expansion tensor from X-ray measurements (Bragg angles at different temperatures). Complete treatment of esds is included. The program is especially valuable for monoclinic and triclinic cases since it also gives Eigenvalues and Eigenvectors of the tensor.
References: Index of /www_sbx/sven
ALTWYCK
Entered: Thu Dec 18 12:15:01 NFT 1997

Operating systems: Unix, Windows, VMS, .
Distribution: Free
Application fields: Topology, symmetry.
Description: Stand-alone program which aims at producing the general position and Wyckoff positions for any Hermann-Mauguin space group symbol listed in International Tables for Crystallography, Vol. A (1983).
References: http://ylp.icpet.nrc.ca/altwyk/
AMBER
Entered: Wed Oct 23 11:36:59 DFT 1996

Operating systems: Unix.
Application fields: Biology.
Description: Assisted Model Building with Energy Refinment.
References: AMBER
ANSIG
Entered: Fri Oct 25 15:24:44 DFT 1996

Operating systems: Irix.
Distribution: Free academic
Application fields: Biology.
Description: Analysis of NMR spectra. Tool for analysis and assignement of multidimensional spectra
References: NMR at the CCMR
ANTHEPROT
Entered: Fri Oct 25 15:29:22 DFT 1996

Distribution: Free
Application fields: Biology.
Description: Protein analysis. Web on-line tool.
References: Mail Server
ARITVE
Entered: Fri Oct 25 15:32:22 DFT 1996

Operating systems: Windows.
Application fields: Minerals, Powder.
Description: Glass modelling software (Rietveld type)
References: ALB Crystallography Home Page
ARP/wARP
Entered: Mon Feb 1 10:07:34 NFT 1999

Operating systems: Unix, HPUX, Irix, Linux.
Type: Source, Binary.
Languages: Fortran, csh.
Distribution: Free academic
Application fields: Biology, Structure, Structure determination.
Bibliography: Acta Cryst. (1993) D49, 129-147, Acta Cryst. (1997) D53, 448-455
Description: ARP/wARP 5.0 is used for automated building and refinement of protein structures. Real space pattern recognition, refinement and model update are combined with reciprocal space refinement to construct and improve protein models. ARP/wARP can also be used for ab initio structure solution of metalloproteins at high resolution.
References: http://www.embl-hamburg.de/ARP/
ATOMS
Entered: Fri Nov 14 8:40:43 NFT 1997

Operating systems: MacOS, Windows.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality.
Description: ATOMS is a program for drawing all types of atomic structures, including crystals, polymers and molecules. It can make fully "three-dimensional" color drawings.It may import several kinds of atomic-coordinate files, including SHELX, CIF, CCDC, ICSD, DBWS, LHPM, RIETAN and PDB. Windows 95 or NT or MacOS 7.5
References: http://www.tricon.net/comm/shape/
AUTO_XPL
Entered: Wed Sep 2 15:48:18 DFT 1998

Operating systems: Unix.
Type: Source.
Languages: Korn shell.
Distribution: Free
Application fields: Biology.
Bibliography: J. Appl.Cryst. (1998) 31, 491-495
Description: Automates many of the computational steps involved in using X-PLOR
References: ftp://ftp.hhmi.swmed.edu
AXES
Entered: Fri Oct 25 15:34:10 DFT 1996

Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder.
Description: Program for X-ray powder diffraction data evaluation that is specially designed for peak-shape analysis and data preparation for Rietveld refinement in connection with the FULLPROF program. Details of published paper [H. Mndar, T. Vajakas, J. Felsche & R. Dinnebier (1996). J. Appl. Cryst. 29, 304]
References: ftp://ftp.physic.ut.ee/pub/pc/axes
AZARA
Entered: Fri Oct 25 15:26:09 DFT 1996

Operating systems: Irix.
Distribution: Free academic
Application fields: Biology.
Description: Analysis of NMR spectra. Suite of programs for the processing of multidimensional spectra
References: NMR at the CCMR
Absorbtion Package SSRL
Entered: Tue Oct 22 16:13:37 DFT 1996

Languages: Fortran.
Distribution: Free
Application fields: Scattering.
Description: Package for calculating absorption for X-Rays
References: The SSRL Absorption Package
Acquisition of Images
Entered: Mon Jan 6 13:37:43 NFT 1997

Operating systems: Irix.
Application fields: Graphics, visualization, virtual reality.
Description: Digitization software
References: Acquisition of (Physiological) Images
Alscript
Entered: Tue Oct 22 16:13:37 DFT 1996

Distribution: Free
Application fields: Biology.
Description: A tool to format multiple sequences alignment
References: http://www.biochem.mpg.de/xray/cryst/cryst.html
Altwyk
Entered: Thu May 29 17:25:19 DFT 1997

Distribution: Free
Application fields: Graphics, visualization, virtual reality, Topology, symmetry.
Description: Altwyk is a Stand-alone program which produces the general position and Wyckoff positions for any space group symbol listed in International Tables for Crystallography, Vol. A (1983). ALTWYK can currently process over 1,000 of them, probably covering all actual literature cases, but we are still implementing new odd symbols.
References: http://ylp.icpet.nrc.ca/altwyk
Amas
Entered: Tue Jan 7 11:08:12 NFT 1997

Operating systems: Unix, VMS.
Type: Source.
Languages: C.
Application fields: Biology.
Description: Automatic analysis of multiple protein sequence
References: ftp://geoff.biop.ox.ac.uk
Amps
Entered: Tue Jan 7 11:08:12 NFT 1997

Operating systems: Solaris, Irix.
Type: Source.
Languages: Fortran, C.
Application fields: Biology.
Description: Multiple protein sequence alignment and flexible pattern
References: ftp://geoff.biop.ox.ac.uk
Archive for MacOS
Entered: Mon Jan 6 13:41:43 NFT 1997

Operating systems: MacOS.
Application fields: .
Description: MacOs software
References: gopher://ftp.bio.indiana.edu:70/11/IUBio-Software Data/molbio/mac
Assp
Entered: Tue Jan 7 11:08:12 NFT 1997

Operating systems: Solaris, Irix.
Type: Source.
Languages: C.
Application fields: Biology.
Description: Multiple sequence alignment. Estimates the
References: ftp://geoff.biop.ox.ac.uk
AutoDep 2.0
Entered: Thu Oct 23 14:46:46 DFT 1997

Operating systems: Unix, MacOS, Windows, VMS.
Type: Source.
Distribution: Free
Application fields: Biology.
Description: The PDB is pleased to announce the release of AutoDep 2.0. This is an improved version of our Web-based submission procedure, with many new features and extended validation added
References: http://www.sander.embl-heidelberg.de/rob/checkhelp/
BABEL
Entered: Mon Feb 22 9:02:22 NFT 1999

Operating systems: Unix, Linux.
Languages: C.
Distribution: Free
Application fields: Biology.
Description: Program designed to interconvert a number of file formats currently used in molecular moldeling. rpm for Linux available at ftp site.
References: /sincris-top/logiciel/prg-babel.html , ftp://laue.chem.ncsu.edu/pub/X-ray/babel/
BALSAC
Entered: Tue Jan 7 11:12:19 NFT 1997

Operating systems: Unix, Windows.
Distribution: Commercial
Application fields: Surface, Materials Science, Structure determination.
Description: Build and Analyze Lattices, Surfaces, And Clusters,
References: BALSAC pamphlet
BGMN
Entered: Tue Feb 3 9:16:59 NFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Minerals, Powder.
Description: Rietveld refinement program
References: http://www.mineral.tu-freiberg.de/mineralogie/bgmn/index.html
BIOMOL
Entered: Fri Oct 25 15:40:42 DFT 1996

Distribution: Free
Application fields: Biology.
Description: In the Crystallography group at the University of Groningen, Netherlands a number of programs have been developed for the manipulation of Crystallographic data. These programs have been bundled in a package, known as the BIOMOL package.
References: the BIOMOL software
BLANC
Entered: Mon Mar 16 17:58:00 NFT 1998

Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology.
Bibliography: J. Appl. Cryst. 30, 6, 1023 (1997)
Description: Collection of programs for macromolecular structure determination. Among others the suite contains the programs SFCHECK, MOLREP, CONTACT, LIBCHECK, MAKECIF, EMIN, MIR, SIR,TRAHALO
References: ftp://ftp.yorvic.york.ac.uk/pub/alexei/blanc/
BLAST
Entered: Fri Oct 25 16:34:58 DFT 1996

Application fields: Biology.
Description: Sequence similarity measurement
References: NCBI BLAST Search
BOB
Entered: Fri Feb 21 19:14:36 NFT 1997

Operating systems: Unix, VMS.
Distribution: Free
Application fields: Biology.
Description: Blast output Browser
References: ftp://ftp-bimas.dcrt.nih.gov/pub/bob/
BRAGI
Entered: Thu May 22 9:23:35 DFT 1997

Operating systems: HPUX, Irix, Linux.
Type: Binary.
Languages: C.
Distribution: Free academic
Application fields: Modelling.
Description: Interactive protein modelling and display program
References: http://www.gbf-braunschweig.de/zwe/MSF/bragi_group/BragiE.html
BREADTH
Entered: Fri Oct 9 8:33:04 DFT 1998

Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: Characterization.
Bibliography: J. Appl. Cryst. 28 (1995) 244.
Description: A simple integral-breadth-type program for analyzing diffraction line broadening. The program calculates domain size and strain from input integral breadths of at least two physically broadened diffraction-line profiles according to the Warren-Averbach approach. More details in J. Appl. Cryst. 28 (1995) 244.
References: http://www.boulder.nist.gov/div853/balzar/breadth.htm
BUNYIP
Entered: Sat Feb 20 12:00:10 NFT 1999

Distribution: Free
Application fields: Chemistry.
Description: Program for detecting missing symmetry elements in crystal structures. [J. R. Hester & S. R. Hall (1996). J. Appl. Cryst. 29, 474-478].
References: http://www.crystal.uwa.edu.au/xtal/gx3.6/info.html
BUSTER
Entered: Fri Mar 7 20:02:08 NFT 1997

Operating systems: Irix, OSF1.
Application fields: Biology.
Bibliography: http://Lagrange.mrc-lmb.cam.ac.uk/buster/BusterHome.phtml
Better User Group Software
Entered: Mon Jan 6 13:31:02 NFT 1997

Operating systems: Unix, Windows, VMS, .
Distribution: Free
Description: New Opportunities for Better User Group Software at
References: http://www.esrf.fr/computing/nobugs/nobugs_top.html
Biological software EBI
Entered: Mon Jan 6 13:39:22 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Biology.
Description: Archive for biological software EBI
References: The EBI Molecular Biology Software Archive
Biological software JHU
Entered: Mon Jan 6 13:39:20 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Biology.
Description: Archive for biological software at JHU.
References: Archives for Biological Software and Databases Around the World
Bioperl
Entered: Tue Jan 5 7:41:12 NFT 1999

Operating systems: Unix.
Type: Source.
Languages: Perl.
Distribution: Free
Application fields: Biology.
Description: Bioperl is an association of developers of public domain Perl tools for computational molecular biology
References: http://bio.perl.org/
CACTVS
Entered: Tue Sep 1 10:54:13 DFT 1998

Operating systems: Unix.
Distribution: Free
Application fields: Chemistry.
Description: Chemical Computing. 2D structure editor and display and much more.
References: http://www2.ccc.uni-erlangen.de/cactvs/index.html
CAMEL JOCKEY
Entered: Fri Oct 25 16:43:42 DFT 1996

Distribution: Free
Application fields: Scattering.
Description: absorption correction programs
References: ftp://ftp.unige.ch/pub/soft/crystal/camel/camel.html
CAOS
Entered: Fri Jun 11 17:01:05 DFT 1999

Operating systems: HPUX, Windows, VMS.
Type: Binary.
Distribution: Free
Application fields: Structure determination.
Description: Caos covers most of the crystallographic calculation: data reduction, intensity statistics, Fourier and Patterson synthesis, automatic Patterson solution, peaks interpretation, structure factor and least squares calculation with user defined blocked matrix, geometrical calculation, molecular display, publication tables, CIF files.
References: http://www.isc.mlib.cnr.it/caos/ , http://www.ccp14.ac.uk/ccp/web-mirrors/caos/caos/
CCL
Entered: Tue Jul 1 12:33:51 DFT 1997

Operating systems: Unix, Windows, VMS, .
Type: Source.
Languages: Fortran.
Application fields: Mathematics.
Description: CCSL (Cambridge Crystallographic Subroutine Library) is a library of fortran subroutines from which you can easily build your own programs. Both the CCSL library and a few fortran programs that have been built using this library including FOURPL and FOURTK, least squares-programs, etc, are available free of charge from the author Jane Brown (brown@ill.fr). The library is strict f77 and has been installed in both VMS and UNIX machines
References: mailto:brown@ill.fr
CCP14
Entered: Fri Nov 15 17:24:22 NFT 1996

Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Powder programs of all sorts
References: CCP14 Program Suite
CCP4
Entered: Fri Oct 31 9:02:04 NFT 1997

Distribution: Free
Application fields: Biology.
Description: Suite for protein crystallography. Programs and newsletter. Version 3.3. Documentation for most of the programs is now distributed in html format.
References: http://www.dl.ac.uk/CCP/CCP4/main.html , ftp://ccp4a.dl.ac.uk/pub/ccp4/ , ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ , ftp://pfweis.kek.jp/mirror/ccp4/ccp4
CELLSIZE
Entered: Tue Jan 7 11:20:06 NFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Powder, Minerals, Chemistry.
Description: Powder XRD Software. Unit-cell
References: ftp://ftp.minerals.csiro.au/pub/xtallography/david-hay-XRD-software/
CELLTR, HKLTR, COORDTR
Entered: Fri May 15 18:24:28 DFT 1998

Operating systems: Unix, Windows, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J.A.C. (1998) 31, 110-111
Description: Transformation of cell data, Miller indices and atomic coordinates and their estimated standard deviation. Copies available by the Managing Editoe, IUCr Office, 5 Abbey square, Chester CH1 2HU, England, ref: TH0013
References: mailto:ihsuh@hanbat.chungnam.ac.kr
CGI programing
Entered: Tue Jan 7 11:18:58 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Teaching.
Description: Crystallographic computing tutorial about CGI
References: CGI Programming
CHARMM
Entered: Tue Mar 11 8:27:34 NFT 1997

Operating systems: Unix, VMS, .
Distribution: Free academic
Application fields: Biology.
Bibliography: http://yuri.harvard.edu/charmm/ch-paper.html
Description: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations.
References: http://yuri.harvard.edu/charmm/charmm.html
CHIME
Entered: Fri Mar 7 20:01:20 NFT 1997

Operating systems: Windows, MacOS, Unix.
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination, Biology.
Description: Chemscape Chime is a Netscape Navigator plug-in that allows
References: MDL Chemscape Chime
CIF
Entered: Fri Nov 15 17:24:48 NFT 1996

Distribution: Free
Description: Crystallographic Information Files, a complete
References: (IUCr) Crystallographic Information File
CIF2
Entered: Thu Jun 19 8:49:13 DFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Structure.
Description: Converts CIF files to assorted tables, SHELXL-93 input files, experimental write up etc.
References: http://www.chem.tamu.edu/services/crystal/programs/cif2.zip
CIFLIB
Entered: Fri Mar 7 20:02:10 NFT 1997

Type: Source.
Languages: C++.
Distribution: Free
Application fields: Structure determination.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: Software library that provides simple and convenient access to CIF dictionaries and data files. J. Appl. Cryst. (1997), 30, 79-83
References: http://ndbserver.rutgers.edu/mmcif/software/CIFLIB , http://ndbserver.nibh.go.jp/NDB/mmcif/software/CIFLIB/ , http://ndbserver.ebi.ac.uk:5700/NDB/mmcif/software/
CLUSTAL W
Entered: Fri Nov 15 17:25:25 NFT 1996

Operating systems: Unix, VMS.
Distribution: Free
Application fields: Biology.
Description: Multiple alignement program
References: Clustal W on-line help
CMPR
Entered: Fri Sep 25 9:34:19 DFT 1998

Operating systems: Unix, Irix, Windows, Linux.
Languages: Fortran, Tcl/Tk, Tix.
Distribution: Free
Application fields: Diffraction, Materials Science, Powder.
Description: Multipurpose program that can be used for displaying diffraction data, manual indexing and peak fitting and other nifty stuff. CMPR is designed to be expanded by the users.
References: http://rrdjazz.nist.gov/~toby/cmpr.html
CNS
Entered: Tue Jul 6 12:47:49 DFT 1999

Operating systems: Unix, HPUX, Irix, Cray, AIX, Solaris, Windows, OSF1, Linux.
Type: Source.
Languages: C.
Distribution: Free academic
Bibliography: Acta Cryst. (1998) D54, 905-921
Description: Suite, called Crystallography & NMR System (CNS), developed for macromolecular structure determination by X-ray crystallographyor solution nuclear magnetic resonance (NMR) spectroscopy. Web and line interfaces.
References: http://atb.csb.yale.edu/cns_solve/
COMPDIS
Entered: Thu Jun 19 8:55:11 DFT 1997

Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure, Structure determination.
Description: reads a SHELXL-PLUS file (with bond distances) and outputs a pair-wise statistical comparison of bond lengths.
References: http://www.chem.tamu.edu/services/crystal/programs/
CONVROT
Entered: Fri Jun 5 12:27:21 DFT 1998

Operating systems: Unix, Windows.
Type: Source.
Languages: Tcl/Tk.
Distribution: Free
Application fields: Biology, Topology, symmetry.
Bibliography: J. Appl. Cryst. (1997) 30, 402-410
Description: Converts the rotation description from any molecular-replacement system to any other.
References: mailto://sacha@igbmc.u-strasbg.fr
CORINA
Entered: Fri Nov 15 17:26:12 NFT 1996

Application fields: Biology.
Description: Generation of 3D coordinates
References: 3D Coordinates for Chemical Structures
CRISP
Entered: Tue Jan 7 11:15:50 NFT 1997

Operating systems: Windows, Solaris, VMS, MacOS.
Distribution: Commercial
Application fields: Electron microscopy, Graphics, visualization, virtual reality.
Description: Crystallographic image processing of electron micrographs
References: Calidris - Home Page
CRUSH
Entered: Fri Nov 15 17:36:00 NFT 1996

Application fields: Chemistry, Structure determination.
Description: Calculation of rigid unit mode spectrum for framework crystal
References: CRUSH: The rigid unit mode program
CRYS
Entered: Mon Sep 7 9:48:52 DFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Powder.
Description: Powder Indexing Suite for DOS/Windows (linking/incorporating DICVOL, ITO and TREOR) is now available on the CCP14 site.
References: http://www.ccp14.ac.uk/tutorial/crys/index.html
CRYSCOMP-CRYSDRAW
Entered: Fri Nov 15 17:27:34 NFT 1996

Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry, Graphics, visualization, virtual reality, Structure determination, Minerals.
Description: Set of two programs for crystallographic computing and drawing
References: /sincris-top/logiciel/prg-cryscomp.html
CRYSCON
Entered: Mon Apr 12 7:40:01 DFT 1999

Operating systems: Windows.
Type: Binary.
Distribution: Shareware
Application fields: Structure determination.
Description: General crystallographic conversion utility. Other features include simulation of powder diffractograms and precession photographs; transformation and reorientation of anisotropic temperature factors and magnetic or other vectors; computation of bond lengths and angles; and transformation of (hkl) index data, such as diffraction data.
References: http://www.tricon.net/comm/shape/#anchor_cryscon , http://www.ccp14.ac.uk/ccp/web-mirrors/shape/comm/shape/#anchor_cryscon
CRYSTAL PALACE
Entered: Fri Nov 15 17:36:00 NFT 1996

Operating systems: Windows, Unix.
Application fields: Scattering, Materials Science, Minerals, Chemistry.
Description: Plot program of Laue patterns for crystal orientation
References: /sincris-top/logiciel/prg-cryspalace.html
CRYSTALVIEW
Entered: Fri Nov 15 17:38:51 NFT 1996

Operating systems: Windows, MacOS.
Distribution: Free
Application fields: Teaching, Graphics, visualization, virtual reality, Topology, symmetry.
Description: Unit cell and stereoprojection drawing
References: /sincris-top/logiciel/prg-crystalview.html
CSD
Entered: Fri Nov 15 17:38:51 NFT 1996

Operating systems: Windows.
Application fields: Structure determination.
Description: Crystal Structure Determination package (CSD) is a
References: http://imr.chem.binghamton.edu/zavalij/CSD.html
CSD2RES
Entered: Mon Jul 6 8:56:19 DFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Chemistry, Minerals, Structure determination.
Description: Reads a Cambridge Structural Database DAT file and extracts the structures as SHELX refcode.RES files(Non-interactive).
References: http://www.missouri.edu/~chemlb/
CSIR
Entered: Tue Apr 22 12:04:58 DFT 1997

Operating systems: Unix, MacOS, Windows, VMS, .
Description: CSIR (pronounced caesar) is an information resource for chemistry software, its development, and its use (in the broadest sense). It brings together a great deal of information scattered across the Internet, often hard to find and use, and makes it easily available to anyone with a web browser
References: http://www.csir.org/
CUFOUR
Entered: Fri Mar 6 9:29:59 NFT 1998

Operating systems: HPUX.
Distribution: Commercial
Application fields: Characterization, Electron microscopy.
Description: Many-beam dynamical calculation (Schäublin and Stadelmann, 1987) of CTEM and CBED contrast of some defects (dislocations, planar faults, interfaces) in cubic, tetragonal and hexagonal crystals.
References: http://cimewww.epfl.ch/CIOL/html/cufour.html
CVIS
Entered: Fri Nov 15 17:39:08 NFT 1996

Application fields: Structure determination, Chemistry, Graphics, visualization, virtual reality.
Description: ICSD display software
References: Crystal Visualizer
Ca.R.Ine
Entered: Thu Jan 14 8:43:22 NFT 1999

Operating systems: MacOS, Windows.
Distribution: Commercial
Application fields: Biology, Chemistry, Materials Science, Surface, metallurgy.
Description: : 3D visualization, reciprocal lattice, stereographic projection, X-Rays and electronic diffraction.
References: http://pro.wanadoo.fr/carine.crystallography/
Celsiz
Entered: Wed Jun 18 12:05:59 DFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Refinement of lattice parameters for all symmetries.
References: ftp://ftp.minerals.csiro.au/pub/xtallography/david-hay-XRD-software
Cerius2
Entered: Fri Mar 6 9:28:25 NFT 1998

Operating systems: Unix.
Distribution: Commercial
Application fields: Biology, Electron microscopy.
Description: molecular simulation package from Molecular Simulations.
References: http://www.msi.com/info/products/xray.html
Chem-Ray
Entered: Thu Sep 18 8:41:29 DFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Biology, Graphics, visualization, virtual reality, Modelling.
Description: Welcome to the Chem-Ray Homepage. Chem-Ray is a molecular graphics program written for Windows-95. A demo version of Chem-Ray is available for downloading. The full version of Chem-Ray is available from by the Molecular Structure Corporation
References: http://www.chem.sunysb.edu/msl/chemray/ , http://www.msc.com/
Chem3D
Entered: Tue Sep 1 11:55:20 DFT 1998

Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Commercial
Application fields: Biology.
Description: Molecular modeling with a full feature set and easy-to-use tools. Build models using click-and-drag operations. Open files created in all industry-leading modeling formats. Display orbitals and structures calculated in Chem3D Ultra or Chem3D Pro. Save your work as GIF, EPS, PICT, WMF, Cartesian coordinate, or Chem3D native file format. Add 3-D structures to your reports, graphs, or presentations.
References: http://store.camsoft.com/store/
ChemDex
Entered: Fri Oct 25 16:52:53 DFT 1996

Distribution: Free
Application fields: Chemistry.
Description: A UK based software database for chemistry
References: Chemdex
ChemDraw
Entered: Tue Sep 1 12:04:21 DFT 1998

Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry, Graphics, visualization, virtual reality.
Description: Drawing of chemical structures and reaction mechanisms.
References: http://store.camsoft.com/store/
ChemOffice
Entered: Fri Nov 15 17:22:51 NFT 1996

Distribution: Commercial
Application fields: Chemistry.
Description: The CS ChemOffice suite includes CS ChemDraw(tm), the
References: Welcome to CambridgeSoft!
ChemPen3D
Entered: Thu Sep 17 8:40:54 DFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry, Graphics, visualization, virtual reality.
Description: Drawing of molecular structures. Extended DREIDING molecular mechanics force fields geometries, includes hydrogen bonding, calculates anumber of physical parameters.
References: http://home.ici.net/~hfevans/chempen3d.htm
ChemWeb
Entered: Fri Nov 15 17:23:04 NFT 1996

Operating systems: Windows, MacOS.
Distribution:
Application fields: Chemistry.
Description: ChemWeb is a free chemistry drawing program for Web publishing.
References: /sincris-top/logiciel/prg-chemweb.html
Chemistry 4-D Draw
Entered: Fri Nov 15 17:22:44 NFT 1996

Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry.
Description: chemistry drawing programm
References: ChemInnovation Software
Chemistry Dept Texas
Entered: Thu Jun 19 8:58:04 DFT 1997

Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure, Structure determination.
Description: A number of utilities for structure determination around SHELX and other programs.
References: http://www.chem.tamu.edu/services/crystal/programs/
Chemistry Engines
Entered: Fri Oct 25 16:55:29 DFT 1996

Application fields: Biology.
Description: WWW user interface for file conversion. PDB, MDL, MOL2, XYZ, Alchemy, CHARMm) into images (GIF, PS, RGB, RAS, BMP, PPM, molfiles (PDB, MOL2) into VRML files
References: Jozsef's Chemistry Engines
CifSieve
Entered: Tue Apr 6 11:57:33 DFT 1999

Operating systems: Unix, Linux.
Type: Source.
Languages: Fortran, Perl, C.
Distribution: Free
Application fields: Databases.
Bibliography: J. Appl. Cryst. (1998). 31, 965-968
Description: Eases the task of adding a CIF file input interface to existing Fortran or C programs. It generates a customized input function from user-specified variable names in a DDL dictionary. This function can be then be linked into C or Fortran programs. Bison, Flex, Perl and C must already be installed.
References: ftp://anbf2.kek.jp/pub/cif/cifsieve_1.21.tar.gz
ClustalW interface
Entered: Fri Feb 21 17:42:02 NFT 1997

Operating systems: MacOS, Solaris, Irix, Unix.
Distribution: Free
Description: graphical interface for ClustalW. Uses the NCBI toolkit.
References: ftp://ftp-igbmc.u-strasbg.fr dans le dossier /pub/ClustalX
Cn3D
Entered: Fri May 9 16:10:26 DFT 1997

Operating systems: Irix, MacOS, Solaris, Windows, OSF1, Linux, VMS.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: Cn3D is a new structure viewer that is based on the Entrez data model. It is a client-server application - meaning you can immediately fetch structures you wish to see over the Internet in a single session.
References: http://www.ncbi.nlm.nih.gov/Structure/cn3d.html
ConInspector
Entered: Fri Nov 15 17:25:25 NFT 1996

Operating systems: Unix, Windows, VMS.
Application fields: Biology.
Description: Advanced consensus definition and recognition
References: AG BIODV: Software Development for Molecular Biology
Contour
Entered: Fri May 1 10:45:45 DFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Materials Science.
Description: wafer mapping, texture mapping and reciprocal space mapping in an easy-to-use and easy-to-understand form.
References: http://www.bede.com/contour.html
Convert
Entered: Fri Nov 15 17:26:05 NFT 1996

Operating systems: Windows.
Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: User Friendly Powder XRD Data Inter-Conversion Software
References: Crystallography World Wide - List of PC (and Mac) Rietveld and Related Powder Diffraction Software - User Friendly Powder XRD Data Inter-Conversion Software
CoreSearch
Entered: Fri Nov 15 17:27:34 NFT 1996

Operating systems: Unix.
Application fields: Biology.
Description: To identify and delimitate consensus elements
References: AG BIODV: Software Development for Molecular Biology
Crunch
Entered: Wed Jan 29 16:03:33 NFT 1997

Operating systems: Unix.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Description: Crunch is a direct methods program aimed at difficult structures.
References: Rag's homepage
Crystal Packing Visualization
Entered: Mon Jan 6 13:32:29 NFT 1997

Operating systems: .
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: VRML Crystal Packing Visualization
References: UBC Protein Crystallography
Crystal Office
Entered: Wed Sep 23 15:13:41 DFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality, Topology, symmetry, Teaching.
Description: Allows to interactively build crystals with 3-D graphics and space group position/symmetry tables: build a crystal from scratch, modify the atomic coordinates for crystals, replace the space group of a crystal with new groups, add symmetrical polyhedrons
References: http://www.atomicsoftek.com/
Crystal Studio
Entered: Wed Jun 23 16:22:38 DFT 1999

Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Commercial
Application fields: Electron microscopy, Graphics, visualization, virtual reality, Minerals, Structure.
Description: Software package for crystallography.Creates photo-realistic 3D crystal structures. Plots interactive powder XRD patterns, zone axis electron diffraction patterns and stereographic projections. Free demonstration version available
References: http://www.crystalsoftcorp.com/CrystalStudio
CrystalDesigner
Entered: Fri Nov 15 17:27:34 NFT 1996

Operating systems: MacOS.
Distribution: Commercial
Application fields: Chemistry, Structure determination, Graphics, visualization, virtual reality.
Description: CrystalDesigner is a tool for building, studying and visualising
References: CrystalDesigner home page , ftp://ftp.crystaldesigner.no/
CrystalMaker
Entered: Fri Nov 15 17:38:42 NFT 1996

Operating systems: MacOS.
Application fields: Minerals, Powder, Chemistry.
Description: X-ray and neutron powder diffraction patterns
References: CrystalMaker - Interactive Crystallography for MacOS
Crystallographic Tool
Entered: Tue Jan 7 11:12:06 NFT 1997

Operating systems: Unix, Windows, .
Distribution: Free
Application fields: Topology, symmetry.
Description: Symmetry Equivalent Positions Generator CGI-bin
References: UBC Protein Crystallography
Crystallographica
Entered: Mon Jan 12 9:38:36 NFT 1998

Operating systems: Windows.
Distribution: Commercial
Application fields: Structure determination.
Description: Software toolkit designed for materials scientists in structure determination. Includes viewer, drawing tools, database information....
References: http://www.demon.co.uk/oxcryo/cgraph.html
DATCOR
Entered: Thu Jun 19 8:56:21 DFT 1997

Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure, Structure determination.
Description: Semi-empirical absorption correction (North algorithm). Input azimuthal data with psi angles. Many novel smoothing and data display routines.
References: http://www.chem.tamu.edu/services/crystal/programs/
DATSEE
Entered: Tue Jan 7 11:19:56 NFT 1997

Operating systems: Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Instrumentation, Structure determination.
Description: companion program for the then
References: Crystal and Molecular Structures Laboratory
DBWatcher
Entered: Fri Nov 15 17:40:02 NFT 1996

Operating systems: Solaris, Irix, VMS.
Application fields: Biology.
Description: Sequence analysis batch software
References: DBWatcher
DDMP
Entered: Fri Nov 15 17:40:02 NFT 1996

Distribution: Free
Application fields: Structure determination, Biology.
Description: Difference Distance Matrix display
References: Difference Distance Matrix Plot Description
DEBVIN
Entered: Fri Feb 6 16:36:24 NFT 1998

Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder.
Bibliography: J. Appl. Cryst. (1997) 30, 207-208
Description: Rietveld refinment with generalized coordinates subjected to geometrical constraints.
References: http://www.uniud.it/~bruckner/debvin.html
DEF4
Entered: Fri Nov 15 17:40:14 NFT 1996

Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Materials Science, Diffraction.
Description: Simulation of plane wave topographs for dislocations
References: /sincris-top/logiciel/def4/
DEFW
Entered: Fri Nov 15 17:40:14 NFT 1996

Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Materials Science, Diffraction.
Description: Simulation of section topographs for dislocations
References: /sincris-top/logiciel/defw/
DEJAVU
Entered: Mon Jan 6 13:14:53 NFT 1997

Operating systems: .
Distribution: Free
Application fields: .
Description: Notes and FTP Services
References: ftp://rose.bmc.uu.se
DEMON
Entered: Fri Nov 22 8:25:57 NFT 1996

Operating systems: Irix, Unix.
Type: Source.
Distribution: Free
Application fields: Biology.
Description: Protein program suite. Name short for density modification
References: /sincris-top/logiciel/prg-demon.html
DENZO
Entered: Fri Nov 22 8:25:57 NFT 1996

Operating systems: Unix.
Type: .
Distribution: Commercial
Application fields: Biology.
Description: DENZO is the integration component of a set of programs, HKL, authored by Wladek Minor and Zbyszek Otwinowski.
References: /sincris-top/logiciel/prg-denzo.html
DIAMOND
Entered: Tue Jun 9 15:08:48 DFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry, Graphics, visualization, virtual reality, Minerals.
Description: Visual crystal structure information system for molecular and solid state chemists as well as for surface and material scientists.
References: http://www.crystalimpact.com/diamond/
DICVOL91
Entered: Fri Nov 22 8:25:57 NFT 1996

Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: part of the CCP14 suite. Indexing program
References: CCP14 Program Suite
DIFABS
Entered: Fri Mar 7 20:01:19 NFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Structure determination.
Description: PC version of the program by N.Walker with test files.
References: DIFABS
DIFRAC
Entered: Fri Nov 22 8:25:58 NFT 1996

Operating systems: Windows, Unix, VMS, .
Application fields: Structure determination, Structure determination.
Description: Single-Crystal Diffractometer Output-Conversion
References: DLS-76 Manual (most of)
DIRDIF
Entered: Mon Mar 17 8:24:07 NFT 1997

Operating systems: Unix, HPUX, Irix, AIX, Solaris, Linux, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Bibliography: http://www-xtal.sci.kun.nl/xtal/dirdif
Description: A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.
References: http://www-xtal.sci.kun.nl/xtal/dirdif
DISCUS
Entered: Wed Apr 7 13:11:25 DFT 1999

Operating systems: Unix, HPUX, Linux.
Type: Source.
Languages: Fortran, C.
Distribution: Free academic
Application fields: Modelling, Materials Science, Scattering, Teaching.
Description: Diffuse Scattering and Defect-structure simulation. Simulates crystal structures and to calculate the corresponding Fourier transform.
References: http://www.uni-wuerzburg.de/mineralogie/crystal/discus/discus.html , http://www.pa.msu.edu/cmp/billinge-group/discus/discus.html
DLS-76
Entered: Mon Sep 28 11:24:00 DFT 1998

Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Powder.
Description: Simulation of crystal structures by geometric refinement.
References: http://www.kristall.ethz.ch/LFK/software/xrs/
DOCK
Entered: Fri Nov 22 8:26:18 NFT 1996

Application fields: Biology.
Description: Docking of molecules. Generates many possible
References: DOCK Home Page
DOMAK
Entered: Tue Jan 7 11:08:12 NFT 1997

Operating systems: .
Application fields: Biology.
Description: Program to define domains in protein 3D structures.
References: The Barton Group Home Page
DPLOT
Entered: Mon Jan 6 13:31:02 NFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: 2D Graphing Utility
References: DPLOT
DPS
Entered: Thu Mar 19 15:33:43 NFT 1998

Operating systems: Unix, Irix, Linux.
Type: Binary.
Distribution: Free academic
Application fields: Biology.
Bibliography: J. Appl. Cryst. 30, 6, 1036, 1997
Description: Complete package for data processing of crystallographic area detector data. Special features will be a transparent networking environment with a Web-based graphical user interface and parallized code for the most time consuming computational methods.
References: http://bilbo.bio.purdue.edu/~viruswww/Rossmann_home/rstest.html
DRAGON
Entered: Mon Jun 2 12:09:21 DFT 1997

Operating systems: Irix.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: DRAGON is a protein modelling tool using Distance Geometry. DRAGON attempts to predict the tertiary structure of a smallDRAGON communicates with you through a simple command-line interface which is used to specify parameter values and input filenames. soluble protein, given its sequence, the secondary structure and possibly a set of interresidue distance restraints.
References: http://www.nimr.mrc.ac.uk/~mathbio/a-aszodi/dragon.html#moinfo , http://www.nimr.mrc.ac.uk/~mathbio/r-munro/dragon.html
DRAW
Entered: Fri Mar 7 20:01:17 NFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: The best and fastest way to get HPGL files into WORD 6 documents. This server does not answer anymore.
References: DRAW
DRAWHCA
Entered: Tue Jun 23 8:49:16 DFT 1998

Operating systems: Unix.
Type: Binary.
Languages: WWW cgi-bin.
Distribution: Free
Application fields: Biology.
Bibliography: Cell. Mol.Life Sci. (1997) 53, 621-645
Description: HCA drawing directly through the Web from amino-acids sequences
References: /sincris-top/logiciel/prg-hca.html
DRAWxtl
Entered: Wed Dec 16 18:08:18 NFT 1998

Operating systems: HPUX, MacOS, AIX, Solaris, Windows, OSF1, Linux, VMS.
Type: Source.
Languages: C, Tcl/Tk.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Display of crystal structures. Produces output files in the Virtual Reality Modelling Language (VRML) or Persistence of Vision (POV-RAY) ray-tracing formats. The VRML format can be viewed locally or across the Internet, and the viewer can rotate and/or zoom the drawing in real time. Beginning with V2.4, the user can generate either VRML V1.0 or VRML97 (V2.0) format. In the latter form, it is possible to automate drawings as shown in the 'wrl' files included in the distribution.
References: http://www.gl.ciw.edu/~finger/DRAWxtl.html
DRXWin
Entered: Sat Feb 21 19:00:51 NFT 1998

Operating systems: Windows.
Distribution: Shareware
Application fields: Minerals.
Description: Graphical and Analytical Tools for XRD Powder Patterns. Let you work with X-Ray diffraction files coming from several diffractometers (Siemens, Philips, Rigaku, Stoe, Seifert, etc.), and Rietveld programs like FullProf and RIET7.
References: http://icmuv.uv.es/drxwin/default_eng.htm
DS
Entered: Fri Nov 22 8:26:19 NFT 1996

Application fields: Structure determination, Biology.
Description: 4-circle Diffractometer Simulation
References: ftp://indy.polymer.hokudai.ac.jp/pub
DataThief
Entered: Mon Apr 12 7:53:19 DFT 1999

Operating systems: MacOS.
Type: Binary.
Distribution: Free
Application fields: Modelling, Mathematics.
Description: Program to reverse engineer scanned graphs to datapoints.
References: http://www.nikhefk.nikhef.nl/~keeshu/keeshu.html
Desktop Microscopist
Entered: Mon May 31 12:05:01 DFT 1999

Operating systems: MacOS.
Distribution: Commercial
Application fields: Electron microscopy.
Description: Electron diffraction simulation in a number of cases : Selected Area Diffraction, HOLZ patterns, Kikuchi pattern and Kossel line, stereographic projection, phase diagram ...
References: http://www.easystreet.com/~lacuna
EIKONA 3D
Entered: Fri May 1 10:23:30 DFT 1998

Operating systems: Unix, Windows.
Type: Source, Binary.
Languages: C.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality.
Description: Integrated software package for 3D image processing, analysis and visualization. Based on an extensive library of routines for the manipulation of the specifically designed data structures and the multitude of the supported 3D processing, analysis and visualization algorithms. EIKONA3D Library can be used as a stand-alone Application Program Interface (API) for the development of custom 3D processing applications for both Windows and UNIX platforms using the C programming language.
References: http://www.alphatecltd.com/alphatec/eikona3d.html
ELD
Entered: Tue Jan 7 11:18:50 NFT 1997

Operating systems: Windows.
Distribution: Commercial
Application fields: Electron microscopy, Scattering.
Description: quantitative analysis of electron diffraction patterns
References: Calidris - Home Page
EMS
Entered: Fri Mar 6 9:21:38 NFT 1998

Operating systems: Irix.
Distribution: Free academic
Application fields: Electron microscopy, Materials Science.
Description: Package for electron diffraction analysis and HREM image simulation in material science.
References: http://cimewww.epfl.ch/EMS/
EPICS
Entered: Tue Jan 7 11:12:42 NFT 1997

Operating systems: Unix.
Distribution: Free academic
Application fields: Instrumentation.
Description: Experimental Physics Industrial Control System. set of
References: EPICS Documentation
ERACEL
Entered: Wed Jun 18 17:18:28 DFT 1997

Operating systems: Windows.
Type: Source, Binary.
Languages: Fortran, C.
Distribution: Free academic
Application fields: Powder.
Description: ERACEL refines cell parameters, zeropoint, wavelength from powder diffraction data. This is a locally modified version of an old software by Jean Laugier and Alain Filhol (1978). The package contains the executable for Win95, the FORTRAN source code, two manuals (one in French and one in English), and a test file. No symmetry restriction on possible cells.
References: http://fluo.univ-lemans.fr:8001/ftp/eracel.zip
ESPOIR
Entered: Fri Jun 11 17:05:22 DFT 1999

Operating systems: Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Powder.
Bibliography: R.L. McGreevy, Nucl.Instr. and Meth. in Phys. Res. A354 (1995) 1-16
Description: A special purpose Reverse Monte Carlo code for ab initio crystal structure determination by fitting to "|Fobs|" extracted by powder diffractometry. Version 2 available.
References: http://www.cristal.org/sdpd/espoir/
EUTAX
Entered: Fri Nov 22 8:27:21 NFT 1996

Operating systems: MacOS.
Distribution: Commercial
Application fields: Materials Science, Chemistry, Minerals, Graphics, visualization, virtual reality.
Description: bond lengths, angles, valences and Madelung potentials,
References: /sincris-top/logiciel/prg-eutax.html
EXPHER
Entered: Fri Nov 22 8:27:21 NFT 1996

Operating systems: Unix.
Distribution: Free
Application fields: Biology, Chemistry, Minerals, Materials Science, Structure determination.
Description: Software for experimental data treatment
References: /sincris-top/logiciel/prg-expher.html
EXPO
Entered: Mon Feb 9 9:21:18 NFT 1998

Operating systems: Unix, MacOS, Windows, VMS.
Type: Binary.
Distribution: Free academic
Application fields: Minerals, Powder.
Description: EXTRA, a friendly program addressed to full pattern decomposition has been recently delivered. The integrated intensities provided by EXTRA for each reflexion are read by SIRPOW.92 , which applies direct methods for solving crystal structures.
References: http://www.ba.cnr.it/IRMEC/SirWare_main.html
EXTRAC
Entered: Mon Sep 28 11:11:29 DFT 1998

Operating systems: Unix.
Distribution: Free
Application fields: Minerals.
Description: To extract integrated intensities from powder
References: http://www.kristall.ethz.ch/LFK/software/xrs/
Educational survey BCA
Entered: Fri Nov 22 8:26:19 NFT 1996

Distribution: Free
Application fields: Teaching.
Description: Teaching software survey from BCA
References: Educational Software
Endeavour
Entered: Tue Apr 6 11:50:36 DFT 1999

Operating systems: Unix, HPUX, AIX, Solaris, Windows, Linux.
Type: Binary.
Languages: C++, C.
Distribution: Commercial
Application fields: Diffraction, Structure determination, Powder.
Description: Crystal structure solution from powder diffraction diagrams based on a combined global optimization of the difference between calculated and measured diffraction pattern and of the potential energy of the system. A free version for testing purposes is available.
References: http://www.crystalimpact.com/endeavour/Default.htm
Entrez
Entered: Fri Nov 22 8:26:20 NFT 1996

Operating systems: Unix, VMS, Windows.
Application fields: Biology.
Description: From Genome to Structure.
References: Entrez Browser
Equiv
Entered: Mon Apr 20 9:19:00 DFT 1998

Operating systems: Unix, Irix, Linux.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Diffraction.
Bibliography: Prencipe M. (1998) J. Appl. Cryst. 31, 109
Description: The program gives information about the quality of single- crystal data collections and helps in the determination of the space group to which the crystal belongs. Moreover, it provides more realistic estimates for standard deviations of structure factors, in the case of high-symmetry systems.
References: ftp://www.dsmp.unito.it/pub/equiv
Erlangen geological archive
Entered: Tue Jan 7 11:11:56 NFT 1997

Operating systems: Unix, Windows, MacOS.
Distribution: Free
Application fields: Minerals.
Description: Geological software archive
References: Geological Software
Escher Web Sketch
Entered: Fri Apr 25 15:02:45 DFT 1997

Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source.
Languages: Java.
Distribution: Free
Application fields: Topology, symmetry, Teaching.
Description: Escher Web Sketch allows you to draw repeating patterns. You can select the symmetry of the patterns by clicking on one of the icons in the bar above the drawing area. The drawing tools are selected from the icon bar under the drawing area. The scroll bar(s) on the left will change the pattern size. The right hand side of the drawing area is reserved for each drawing tool's usage. Typically it changes the pen size and color.
References: http://www-sphys.unil.ch/escher/
FANTOM
Entered: Thu Jul 16 10:07:44 DFT 1998

Operating systems: Unix.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Biology.
Bibliography: Fraczkiewicz, R. and Braun, W. (1998),J. Comp. Chem. 19, 319-333.
Description: Calculation of conformations of linear and cyclic polypeptides and proteins with low conformational energies including distance and dihedral angle constraints from nuclear magnetic resonance experiments or for modeling purposes.
References: http://www.scsb.utmb.edu/fantom/fm_home.html
FAQ Color space
Entered: Mon Oct 6 8:41:40 DFT 1997

Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: FREQUENTLY ASKED QUESTIONS ABOUT GAMMA AND COLOR
References: http://www.inforamp.net/~poynton/Poynton-color.html
FAST
Entered: Fri Nov 22 8:27:21 NFT 1996

Application fields: Mathematics.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: Compact general fast Fourier transform (FFT)
References: mailto:langs@hwi.buffalo.edu
FASTA
Entered: Fri Nov 22 8:27:21 NFT 1996

Operating systems: Unix, Windows, MacOS.
Application fields: Biology.
Description: database search program
References: ftp://ftp.virginia.edu/pub/fasta
FFT archive
Entered: Tue Jan 7 11:19:31 NFT 1997

Operating systems: .
Type: Source.
Languages: C, Fortran.
Distribution: Free
Application fields: Mathematics.
Description: FFT packages in Fortran and C as well as explanations
References: Jörgs useful and ugly FXT page
FFTW
Entered: Tue May 6 9:48:43 DFT 1997

Operating systems: Unix, Windows, VMS, .
Type: Source.
Languages: C.
Distribution: Free
Application fields: Mathematics.
Description: FFTW is a C subroutine library for performing the Discrete Fourier Transform (DFT) in one or more dimensions.
References: http://theory.lcs.mit.edu/~fftw/
FINDNCS
Entered: Mon Oct 13 9:26:30 DFT 1997

Operating systems: Unix, Irix, OSF1.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Biology, Graphics, visualization, virtual reality, Structure determination.
Description: FINDNCS is a program which automatically find out NCS operations from heavy atom sites, in order to help applying averaging technique in the MIR procedure. The program outputs the NCS operations (a rotation matrix and translation vector), RMS, polar angles and screw distance, matching sites and other useful information for users. Optinally, the program can also generate some files so that NCS operations can be displayed by the O program automatically.
References: http://gamma.mbb.ki.se/~guoguang/findncs.html
FIT
Entered: Fri Nov 22 8:27:21 NFT 1996

Distribution:
Application fields: Biology, Minerals, Powder, Chemistry.
Description: Peak fitting, part of CCP14
References: CCP14 Program Suite
FOCUS
Entered: Mon Nov 3 9:53:46 NFT 1997

Operating systems: Unix.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: This is a program which draw the atoms, bonds and their density maps using one or more various format coordinate file. Either single or stereo pictures can be ploted. Both "Ball and Spock" and "Space-filling" styles can work in this program.
References: http://gamma.mbb.ki.se/~guoguang/focus.html
FOURDEM
Entered: Wed Apr 30 9:16:41 DFT 1997

Operating systems: MacOS, Windows.
Type: Source, Binary.
Languages: Fortran, Java.
Distribution: Free academic
Application fields: Teaching.
Description: FOURDEM is a demonstration program for Fourier synthesis techniques.
References: http://rschp2.anu.edu.au:8080/proffen/fourdem/fourdem.html
FULLPROF
Entered: Fri Nov 22 8:27:22 NFT 1996

Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: Peak fitting, see CCP14
References: CCP14 Program Suite
Fhkl
Entered: Fri Nov 22 8:27:21 NFT 1996

Operating systems: Unix.
Distribution: Free
Application fields: Materials Science, Diffraction.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: Computation of diffraction dat (structure factors,
References: /sincris-top/logiciel/Fhkl/
Fiasco
Entered: Mon Nov 10 9:03:44 NFT 1997

Operating systems: Windows, Linux.
Languages: C.
Distribution: Free
Application fields: Mathematics, Statistics.
Description: Fiasco is a program for statistical analysis of sampled data. It interprets commands in the SPSS language and produces tabular output in ASCII or PostScript format. The name Fiasco stands for Fiasco Implements Accurate Statistical COmputations.
References: http://www.gnu.org/software/fiasco/fiasco.html
Fitting
Entered: Wed May 21 9:15:11 DFT 1997

Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source, Binary.
Languages: Fortran, C.
Application fields: Mathematics.
Description: Decision Tree for Optimization Software. Library of software in various languages. For curve fitting and other uses.
References: http://plato.la.asu.edu/guide.html
Flex
Entered: Fri Nov 22 8:27:21 NFT 1996

Application fields: Graphics, visualization, virtual reality, Biology.
Description: Molecular graphics program
References: CCMS Software -- Flex
FoldIt (Light)
Entered: Fri Nov 22 8:27:22 NFT 1996

Operating systems: MacOS.
Distribution: Free
Application fields: Biology, Graphics, visualization, virtual reality.
Description: Protein Modelling and visualization.
References: /sincris-top/logiciel/prg-foldit.html
GDE
Entered: Fri Nov 22 8:27:23 NFT 1996

Application fields: Biology.
Description: Genetic Data Environment. An expandable GUI for multiple
References: Gilbert Lab Bioinformatics Group
GETAREA
Entered: Thu Jul 16 10:12:57 DFT 1998

Operating systems: Unix, MacOS, Windows, .
Languages: Web interface.
Distribution: Free
Application fields: Biology.
Bibliography: Fraczkiewicz, R. and Braun, W. (1998), J. Comp. Chem., 19, 319-333.
Description: Quick calculation of solvent accessible surface area or solvation energy
References: http://www.scsb.utmb.edu/getarea/area_form.html
GETSPEC
Entered: Mon Sep 7 9:23:41 DFT 1998

Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Minerals, Powder.
Description: Calculates the symmetry operators and special positions for any setting of any space group based on the Hall space group symbol (S.R.Hall (1981) Acta Cryst, A37, 517-525). The input may also be given as a Hermann-Mauguin symbol in the setting-specific form used by the Inorganic Crystal Structure Database. The output lists the special positions with their multiplicities, site symmetries and all equivalent coordinates. Wyckoff letters are not given as they cannot be assigned algorithmically.
References: mailto:idbrown@mcmaster.ca
GID_SL
Entered: Tue Nov 18 9:26:14 NFT 1997

Operating systems: Unix, Windows, .
Type: Binary.
Languages: HTML form interface.
Distribution: Free
Application fields: Characterization, Diffraction, Materials Science, Surface.
Description: Simulates dynamical x-ray diffraction from strained crystals, multilayers, and superlattices. Applicable to any coplanar and non-coplanar Bragg-case geometry. The following structure profiles can be simulated: 1. Normal lattice strains da(z)/a; 2. Crystal polarizabilities x0(z), xh(z); 3. Interface roughness in multilayers (rms).
References: http://sergey.bio.aps.anl.gov/GID_SL.html
GIXS
Entered: Fri May 1 10:54:55 DFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Materials Science.
Description: Fluorescence, specular reflectivity and diffuse scattering modelization
References: http://www.bede.com/gixs.html
GLASSVIR
Entered: Wed Apr 16 8:48:45 DFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Minerals, Modelling.
Description: GLASSVIR is a program for preparing VRML-1 files for 3D visualization (on the Web or at home) of a selected atom-pair from your RMCA configuration file (.cfg). It is best suited for glasses with exclusive coordination (oxygen or fluorine atoms around a cation for instance). Output as polyhedral and wireframe renderings.
References: http://fluo.univ-lemans.fr:8001/glasses/glassvir.html
GRASP
Entered: Fri Nov 22 8:27:30 NFT 1996

Operating systems: Irix.
Distribution: Commercial
Description: Molecular visualization and analysis program
References: GRASP Home Page
GSAS
Entered: Mon Mar 2 8:19:57 NFT 1998

Operating systems: HPUX, Irix, Linux.
Distribution: Free
Application fields: Minerals.
Description: General Structure Analysis System. See also CCP14.
References: http://rrdjazz.nist.gov/~toby/unixgsas.html
GSAS-Tools
Entered: Tue Jan 7 10:58:27 NFT 1997

Operating systems: Unix.
Distribution: Free
Application fields: Minerals, Structure determination, Chemistry, Powder.
Description: a simple tool to build and extract GSAS raw files
References: Index of /software/gsas_tools/
Gaussian94
Entered: Thu Jan 1 1:00:00 NFT 1970

Operating systems: Cray.
Distribution: Commercial
Application fields: Chemistry.
Description: integrated system of programs used in computational chemistry to carry out ab initio, Density Functional Theory and semi-empirical calculations.
References: http://www.cray.com/PUBLIC/product-info/J90/GAUSSIAN/GAUSSIAN.html
GeneDoc
Entered: Fri Nov 22 8:27:24 NFT 1996

Operating systems: Unix.
Application fields: Biology.
Description: Full Featured Multiple Sequence Alignment Editor and
References: GeneDoc Home Page
GenomeInspector
Entered: Fri Nov 22 8:27:29 NFT 1996

Operating systems: Unix.
Application fields: Biology.
Description: Fast large scale correlation analysis of
References: AG BIODV: Software Development for Molecular Biology
Ghostscript
Entered: Fri Mar 7 20:02:09 NFT 1997

Operating systems: Unix, VMS, MacOS, Windows, .
Languages: C.
Distribution:
Application fields: Graphics, visualization, virtual reality.
Description: interpreter for Postscript, interpreter for PDF documents and C graphic library
References: Ghostscript, Ghostview and GSview
Ghostscript
Entered: Fri Mar 7 20:02:10 NFT 1997

Operating systems: Windows, .
Languages: C.
Distribution:
Application fields: Graphics, visualization, virtual reality.
Description: Postscript previewer
References: Ghostscript, Ghostview and GSview
Ghostview
Entered: Fri Mar 7 20:02:09 NFT 1997

Operating systems: Unix, VMS.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Postscript previewer
References: Ghostscript, Ghostview and GSview
Gl_render
Entered: Mon Oct 19 9:04:55 DFT 1998

Operating systems: Irix, OSF1, Linux.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: To render crystal structure illustrations in POV-Ray (3.0) from MolScript or BobScript
References: ftp://www.hhmi.swmed.edu/pub/gl_render/
Graphic files formats
Entered: Tue Jan 7 11:12:07 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: These pages contain specifications for various
References: The Graphics File Format Page
HBPLUS
Entered: Fri Nov 22 8:27:32 NFT 1996

Application fields: Biology.
Description: Hydrogen Bond Calculator
References: HBPLUS Home Page
HEAVY
Entered: Fri Nov 22 8:27:33 NFT 1996

Operating systems: Unix, VMS.
Distribution: Free academic
Application fields: Structure determination, Chemistry.
Description: Heavy atom search, refinement, and MIR/MAD phasing programs in an
References: /sincris-top/logiciel/prg-heavy.html
HMMER
Entered: Fri Nov 22 8:27:33 NFT 1996

Operating systems: Unix.
Application fields: Biology.
Description: Hidden Markov model software. Structure analysis of DNA and
References: Eddy Lab, Dept. of Genetics, Wash.U., St. Louis
Hartree-Fock-Dirac Application
Entered: Wed Feb 5 9:17:29 NFT 1997

Operating systems: Windows.
Type: Binary.
Languages: Fortran, Pascal.
Distribution: Free
Application fields: Scattering, Electron structure and X-ray scattering.
Description: The program uses self-consistent field Hartree-Fock-Dirac method, the algorithm of which was developed by I. M. Band (Leningrad Institute of Nuclear Physics) and allows: 1) to calculate electron densities of the atoms with any electron configuration and their energy spectra 2) to visualize the electron densities calculated 3) to compute atomic scattering functions for X-rays;
References: http://www.iphys.rnd.runnet.ru/home_page/kovtun
Hyperchem
Entered: Mon Jan 6 13:31:44 NFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Molecular Dynamics
References: Molecular Mechanics with HyperChem
I2tif
Entered: Fri Nov 7 9:17:30 NFT 1997

Operating systems: Unix, Irix, OSF1, Linux, VMS.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Mar image file to tiff converter.
References: ftp://ftp.mrc-lmb.cam.ac.uk/pub/jyl/i2tif-4.0.tar.gz
IFO
Entered: Tue Sep 15 9:00:12 DFT 1998

Operating systems: Windows.
Languages: C++.
Distribution: Free
Application fields: Structure determination.
Bibliography: J.A.C. (1998) 31, 609-619
Description: Transforms experimental structure factors for disordered materials to atomic distribution functions using an image-reconstruction type technique
References: http://www.phys.uni-sofia.bg/dsspm/users/petkov/resource.html
ILL Diffraction group
Entered: Fri Nov 22 8:27:40 NFT 1996

Distribution: Free
Application fields: Minerals, Biology, Diffraction, Scattering, Materials Science, Chemistry, Structure determination.
Description: software distribution: Lazy, xplored, mountmo, xtal-3d, etc...
References: ftp://ftp.ill.fr/pub/dif
INDEXINP
Entered: Fri Nov 22 8:27:40 NFT 1996

Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: Automatic generation of indexing input files, see CCP14
References: CCP14 Program Suite
INTLDM
Entered: Wed Sep 2 16:01:48 DFT 1998

Operating systems: Unix.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Diffraction.
Bibliography: J. Appl. Cryst. (1998) 31, 496-502
Description: Stand alone version of LAUEGEN to carry out the stages of processing Laue diffraction spots up to and including the integration of spot intensities.
References: http://www.dl.ac.uk/SRS/PX/jwc_laue/intldm.html
ISIS/Draw
Entered: Fri Nov 22 8:27:41 NFT 1996

Operating systems: Windows, MacOS.
Distribution: Free academic
Description: Chemical structure drawing program.
References: WELCOME TO MDL
ITO
Entered: Fri Nov 22 8:27:41 NFT 1996

Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Indexing, see CCP14
References: CCP14 Program Suite
IUMSC Java graphics
Entered: Mon Jan 6 13:31:39 NFT 1997

Operating systems: Windows, Unix, MacOS, VMS.
Distribution: Free
Description: Java graphic demonstration for crystallography from IUMSC
References: IUMSC database lookup page
IVTON
Entered: Fri Nov 22 8:27:41 NFT 1996

Distribution: Free
Application fields: Structure determination.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: Calculates geometrical parameters of crystal structures.
References: mailto:tonci@geo.geol.ku.dk
Image
Entered: Mon Jan 6 13:38:46 NFT 1997

Operating systems: MacOS.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: NIH public domain image processing and analysis program
References: NIH Image Home Page
Image Processing resources Foothill College USA
Entered: Fri Feb 21 19:14:36 NFT 1997

Operating systems: .
Application fields: Graphics, visualization, virtual reality.
Description: This list of imaging processing resources is maintained by the
References: Image Processing Resources
ImageTool
Entered: Fri Jan 10 9:16:51 NFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: UTHSCSA ImageTool (IT) is a free image processing and analysis
References: ImageTool
ImgLab
Entered: Fri Jan 17 8:33:20 NFT 1997

Operating systems: Irix.
Type: Binary.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: * 2D and 3D image processing optimized for SGI workstations * graphical network editor allows to solve complex image processing tasks by networks of simple operators * 2D image display with image and pixel information and animation for image sequences * 3D volume renderer with hardware acceleration (especially on systems with texture memory) * image data is processed on demand only * processing of tiled images to reduce memory requirements * parallel processing of image tiles on multi processor systems * online extensible with operators and file formats using shared libraries
References: ftp://ftp.mevis.uni-bremen.de/pub/local/ilab/imglab/bin/imglab212.tardist , ImgLab
Institute Pasteur database
Entered: Wed Jan 29 10:21:44 NFT 1997

Operating systems: Unix, Windows, VMS, .
Application fields: Biology.
Description: Software database for biology and medicine from Pasteur Institute,
References: Molecular Biology on the Web : Biological Software
Interactive Crystallography
Entered: Fri Nov 22 8:27:40 NFT 1996

Operating systems: Windows, MacOS, Unix.
Distribution: Free
Application fields: Topology, symmetry, Materials Science.
Description: Allows the user to choose from
References: Interactive Crystallography
Interprobe
Entered: Fri Nov 22 8:27:41 NFT 1996

Distribution: Commercial
Application fields: Chemistry.
Description: Software for the handling of chemical structures
References: interprobe.hmtl
JSV
Entered: Tue Dec 15 15:43:59 NFT 1998

Operating systems: Unix, MacOS, Solaris, Windows, Linux.
Type: Source, Binary.
Languages: Java.
Distribution: Free
Application fields: Diffraction, Graphics, visualization, virtual reality, Modelling.
Description: Version 1.04. Structure Viewer. Accepts input data for asymmetric unit cell, full unit cell or cartesian coordinates for all spacegroup symmetries. Measuring distances and angles, periodic table for radius and atom color settings. Output PostSript, VRML, GIF JPG. Includes also X-ray intensity calculations and a special reciprocal space viewer for viewing 3D/2D diffraction patterns. Real time rotations are possible for 3D mode, precession mode and Laue mode. Furthermore it includes an improved version of STEREOGRAM software. The Wulff net may be zoomed and dragged. Besides poles (hkl) it can plot zone axes [uvw] and produce PostScript output. Needs the java interpreter JDK1.2 (http://www.javasoft.com) to run it.
References: http://www.nirim.go.jp/~weber/JAVA/JSV/jsv.html
Jana96
Entered: Fri May 2 8:57:13 DFT 1997

Operating systems: Unix, HPUX, Irix, AIX, Solaris, Windows, VMS.
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Structure determination.
Description: Crystallographic computing system for ordinary and modulated structures.
References: http://www-xray.fzu.cz/jana/jana96.html , ftp://ftp.unige.ch/pub/soft/crystal/jana/hpageJ96/jana96.html
Jana98
Entered: Thu Sep 17 8:54:11 DFT 1998

Operating systems: Unix.
Type: Source, Binary.
Languages: Fortran, C.
Distribution: Free
Application fields: Structure determination.
Description: Crystallographic computing system for standard, modulated and composite structures.
References: http://www-xray.fzu.cz/jana/jana.html , ftp://ftp.unige.ch/pub/soft/crystal/jana/hpageJ98/jana98.html
Jas
Entered: Tue Nov 4 8:34:05 NFT 1997

Operating systems: Windows, .
Type: Binary.
Languages: Tcl/Tk.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Image contrast enhancement using extended adaptive histogram equalisation. INTEREST AREAS: * General image processing algorithms * Biomedical image processing, image display, radiography * Photography, image manipulation, and recreation
References: http://www2.eng.cam.ac.uk/~jas/enhance/main.html
Java Lattice Tool
Entered: Mon Jan 6 13:32:05 NFT 1997

Operating systems: Unix.
Application fields: Graphics, visualization, virtual reality, Biology.
Description: Interactive macromolecular graphics
References: UBC Protein Crystallography
Java Stereograms
Entered: Tue Jun 24 9:43:04 DFT 1997

Operating systems: Unix, MacOS, Windows.
Type: Source.
Languages: Java.
Distribution: Free
Application fields: Topology, symmetry, Teaching.
Description: Java Stereograms plots stereographic projections of poles onto a Wulff net. The pole distribution is determined by the given unit cell parameters. It is possible to give restraints to the number of generated poles by editing the values for the "maximum order" (maximum value of an index hkl) and the range of interplanar spacings "d" (dmin-dmax). For indexing the poles in the stereographic hemisphere simply click at them. The angles Rho and Phi corespond to rotations of the whole set on the Wulff net (always from zero position).
References: http://www.nirim.go.jp/~weber/JAVA/jstg/jstg.html
JoinMap
Entered: Tue Jan 7 11:18:54 NFT 1997

Operating systems: Windows, MacOS, VMS, Solaris.
Distribution: Commercial
Application fields: Biology.
Description: Software package for the construction of genetic
References: Genetic Mapping Software of CPRO-DLO
KOQUA2
Entered: Fri Mar 7 20:02:19 NFT 1997

Type: Binary.
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Electron microscopy, Diffraction.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: A program for simulating divergent-beam diffraction pattern for crystals and quasicrystals. J. Appl. Cryst. (1997), 30, 85-86
References: Steffen Weber , ftp://ftp.nirim.go.jp/pub/education/dos/kossel/
KUPL
Entered: Mon Jan 6 13:32:16 NFT 1997

Operating systems: Unix.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: interactive plot program controlled by a command language.
References: DISCUS 3.0 homepage
K_Space Navigator
Entered: Mon Jan 20 9:31:34 NFT 1997

Operating systems: Windows.
Languages: C++.
Distribution: Commercial
Application fields: Electron microscopy.
Description: K_Space allows the user to identify a crystal zone axes directly
References: K_Space
Khoros
Entered: Mon Jan 6 13:38:45 NFT 1997

Operating systems: Unix.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Image processing
References: khoral Research, Inc.
Kintecus
Entered: Fri Jun 13 9:27:51 DFT 1997

Operating systems: Irix, AIX, Solaris, Windows.
Type: Binary.
Distribution: Free
Application fields: Chemistry.
Description: Kintecus is a program to model the reactions of chemical, biological, nuclear and atmospheric processes using two input spreadsheet files: a reaction spreadsheet and a species description spreadsheet. Kintecus has been designed with ease of use in mind. Other chemistry programs available at the same place.
References: http://httpsrv.ocs.drexel.edu/grad/sg928ah5/
Koalariet
Entered: Tue Feb 3 9:41:10 NFT 1998

Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Free
Application fields: Minerals, Powder.
Description: Rietveld program.Modeling of peaks using the approach described by Coehlo and Cheary.
References: ftp://ftp.minerals.csiro.au/pub/xtallography/koalariet/
Kriber
Entered: Mon Sep 28 11:20:14 DFT 1998

Operating systems: VMS.
Type: Source, Binary.
Languages: C.
Distribution: Free
Application fields: Structure determination.
Description: Interactive program to calculate distances and angles, generate input files for the program DLS-76 and for the program LOADAT of the X-Ray Rietveld System XRS-82, and calculate coordination sequences and loop configurations.
References: http://www.kristall.ethz.ch/LFK/software/kriber/
LAC
Entered: Wed Jul 15 9:14:55 DFT 1998

Operating systems: Unix, MacOS, Windows.
Type: Source.
Languages: Java.
Distribution: Free
Bibliography: http://www.nirim.go.jp/~weber/JAVA/jabs/jabs.html
Description: Java Applet for Linear Absorbtion Coefficient calculation.
LACE 3D
Entered: Fri Nov 22 8:27:45 NFT 1996

Operating systems: Windows.
Application fields: Biology, Chemistry.
Description: 3D space Solid and Macromolecular Modeler
References: http://www.cis.ufl.edu/~lussier/lace.html
LAPOD
Entered: Fri Nov 22 8:27:47 NFT 1996

Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Cell parameter refinment, see CCP14
References: CCP14 Program Suite
LASSAP
Entered: Fri May 9 16:21:18 DFT 1997

Operating systems: HPUX, Irix, AIX, Solaris, OSF1, Linux.
Type: Binary.
Languages: C.
Distribution: Free academic
Application fields: Biology.
Description: LASSAP stands for LArge Scale Sequence compArison Package. LASSAP is an extensible, high performance , parallel sequence comparison software. It currently implements all major sequence comparison algorithms (Fasta, Blast, Smith/Waterman), and others string matching and pattern matching algorithms.
References: http://alize.inria.fr/
LAUEGEN
Entered: Wed Sep 2 15:56:53 DFT 1998

Operating systems: Unix.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Diffraction.
Bibliography: J.Appl.Cryst. (1998) 31, 496-502
Description: X-Window program which carries out the stages of processing Laue diffraction data up to and including the integration of spot intensities. See also INTLDM for the standalone program.
References: http://www.dl.ac.uk/SRS/PX/jwc_laue/lg_top.html
LAYER
Entered: Fri Nov 22 8:27:48 NFT 1996

Application fields: Minerals.
Description: Reciprocal lattice plotting programs for diffractometer data
References: ftp://ftp.minerals.csiro.au/pub/xtallography/precess
LAZY PULVERIX
Entered: Mon Nov 16 18:26:36 NFT 1998

Operating systems: Windows.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Powder.
Bibliography: J.Appl.Cryst.10, 73-74(1977).
Description: Simulation of x-ray and neutron powder diffraction patterns. The program originally written for a main-frame computer was adapted for a PC by R.Gladyshevskii. 1994 PC version.
References: mailto:erwin.parthe@chiam.unige.ch
LEPAGE
Entered: Wed Dec 4 16:50:20 NFT 1996

Operating systems: Windows.
Application fields: Structure determination.
Description: program to investigate the metrical symmetry of a translation
References: /sincris-top/logiciel/prg-spek.html
LIGPLOT
Entered: Wed May 6 18:40:00 DFT 1998

Operating systems: Unix, Irix, Linux.
Type: Source.
Languages: C.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality, Modelling, Structure, Teaching.
Bibliography: Wallace A C, Laskowski R A & Thornton J M (1995). LIGPLOT: A program togenerate schematic diagrams of protein-ligand interactions. Prot. Eng., 8, 127-134.
Description: Automatically generates schematic diagrams of protein-ligand interactions for a given PDB file. The interactions shown are those mediated by hydrogen bonds and by hydrophobic contacts.
References: http://www.biochem.ucl.ac.uk/bsm/ligplot/ligplot.html
LOCSCL
Entered: Thu Jun 26 14:47:08 DFT 1997

Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Topology, symmetry.
Bibliography: J. Appl. Cryst. (1997) 30, 176-177
Description: A program to statistically optimize local scaling of single-isomorphous-replacement and single-wavelength anomalous scattering data
References: mailto:blessing@hwi.buffalo.edu
LaboTex
Entered: Tue Oct 7 9:04:46 DFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry, Minerals, Materials Science, Structure.
Description: The LaboTex program executes pole figure (PF) analysis and orientation distribution function (ODF) analysis.It comprises the correction of figures on account of their defocussing and background, as well as preliminary normalization and the possibility of symmetrization.The essential advantage of the program is the possibility of analyzing pole figures, shown on the screen, by means of rotation and identification of the orientation expressed by Miller indices.
References: http://www.labosoft.com.pl/
Lasergene
Entered: Fri Nov 22 8:27:48 NFT 1996

Operating systems: Windows, MacOS.
Distribution: Commercial
Application fields: Biology.
Description: Suite for sequencing, primer design, sequence alignment,
References: http://www.dnastar.com/lasergen/about_lg.htm
LatticeViewer
Entered: Wed Sep 2 15:49:44 DFT 1998

Operating systems: .
Type: Source.
Languages: Java.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Allows a user to view and rotate a structure of atoms (including their interatomic bonds) on a web browser. A simple data file contains the xyz positions of the atoms, the relative atom sizes, the colours to be used for each atom, the connectivity of the atoms, and the corners of a unit cell box (is desired).
References: http://www.le.ac.uk/eg/spg3/atomic.html
LaueCell
Entered: Tue Dec 16 18:09:31 NFT 1997

Operating systems: Irix.
Type: Binary.
Distribution: Free
Application fields: Biology, Graphics, visualization, virtual reality.
Description: Indexing of (macromolecular) Laue X-ray diffraction patterns, where the unit cell does not have to be known a priori .
References: http://www.crystal.chem.ruu.nl/software/lauecell.html
LaueX
Entered: Fri Nov 22 8:27:48 NFT 1996

Operating systems: Unix.
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Materials Science, Minerals, Scattering.
Description: Simulation and indexation of Laue diagrams. (Unix).
References: /sincris-top/logiciel/laueX/
Lazy
Entered: Fri Nov 22 8:27:48 NFT 1996

Operating systems: MacOS, Unix.
Distribution: Free
Application fields: Minerals, Powder, Materials Science, Structure determination.
Description: X-ray and neutron powder
References: ftp://ftp.ill.fr/dif
Linkage and Mapping
Entered: Fri Nov 22 8:27:48 NFT 1996

Application fields: Biology.
Description: Mirror software at EBI (EMBL Outstation, Hinxton)
References: ftp://ftp.ebi.ac.uk/pub/software/linkage_and_mapping
LookPDF
Entered: Mon Feb 22 8:49:54 NFT 1999

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Databases, Powder.
Description: provides a search on Powder Data File (PDF) database, supplied by International Centre for Diffraction Data (ICDD). Both PDF-1 and PDF-2 database formats are supported.
References: http://www.accesscom.com/~xray/radicon/
MAIN
Entered: Fri Nov 22 8:27:53 NFT 1996

Distribution: Free
Application fields: Biology, Chemistry.
Description: Numerical and visual analysis, and modification of molecular data
References: ftp://stef.ijs.si/dist
MAINDEX
Entered: Thu Jun 26 14:30:23 DFT 1997

Operating systems: Irix.
Languages: Fortran.
Distribution: Free
Application fields: Biology, Graphics, visualization, virtual reality.
Bibliography: J. Appl. Cryst. (1997) 30, 206
Description: Manual indexation for area-detector crystallographic data.
References: mailto:penel.ill.fr , mailto:legrand@ibs.fr
MAPS
Entered: Wed Mar 10 17:47:18 NFT 1999

Operating systems: Irix, OSF1.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Biology, Databases, Modelling, Structure.
Description: Multiple Alignment of Protein Structures for comparisons of multiple protein structures. Can automatically superimpose the 3d models, detect which residues are structural equivalent and provide the residue-to-residue alignment, calculates a score of structure diversity, which can be used to build a phylogenetic tree.
References: http://gamma.mbb.ki.se/~guoguang/maps.html , http://alfa.mbb.ki.se:8000/TOP
MDBNCH
Entered: Wed Jun 18 12:38:02 DFT 1997

Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology, Chemistry, Structure.
Description: A single run of MDBNCH performs seven independent molecular dynamics calculations, using systems of different sizes and/or using different codes. The purpose of doing this is to sample a variety of different running conditions. MDBNCH results provide information about the speed of machines in classical molecular dynamics calculations using short-range potentials and neighbor lists. More generally, they may give you a feeling about the behavior of systems on codes which are relatively small, but tend to access memory in a quite irregular way, probably causing many cache misses on recent RISC architectures.
References: http://www.sissa.it/furio/Mdbnch/info.html
MDComm
Entered: Mon Oct 19 8:52:34 DFT 1998

Operating systems: Unix.
Languages: C++.
Distribution: Free
Application fields: Biology.
Bibliography: Comput. Phys. Commun., 91:111--134, 1995.
Description: Set of communications routines and programs which exchanges simulation data and interactive forces between NAMD and VMD.
References: http://www.ks.uiuc.edu/Research/mdscope/#mdcomm
MMCIF
Entered: Fri Nov 22 8:27:54 NFT 1996

Operating systems: Windows, VMS, Unix.
Distribution: Free
Application fields: Chemistry, Biology, Structure determination.
Description: Macromolecular Crystallographic Information File
References: mmCIF
MMTK
Entered: Fri Mar 20 15:57:15 NFT 1998

Operating systems: Unix, MacOS, Windows.
Languages: Python.
Application fields: Biology.
Description: Program library for molecular modelling applications. Its aim is to provide researchers, especially those working on the development of new modelling methods, with a code basis that can be easily extended and modified to deal with standard and non-standard problems in molecular modelling.
References: http://starship.skyport.net/crew/hinsen/mmtk.html
MODPLT
Entered: Mon Jan 6 13:15:59 NFT 1997

Operating systems: .
Application fields: Materials Science, Structure determination.
Description: Yamamoto's software for modulated structures
References: Wellcome to the Superspace
MOIL-View
Entered: Wed Dec 4 16:46:04 NFT 1996

Operating systems: Unix, Irix, AIX.
Application fields: Biology.
Description: Program for Visualization of Structure and
References: ftp://munin.ucsf.edu/pub/
MOLGEN
Entered: Wed Dec 4 16:46:04 NFT 1996

Operating systems: Unix, VMS, Windows.
Distribution: Free
Application fields: Biology, Chemistry.
Description: Automatic structure elucidation in chemistry:
References: MOLGEN structure generation
MOLMOL
Entered: Thu Oct 30 8:38:32 NFT 1997

Operating systems: Unix, Irix, AIX, OSF1, Linux.
Type: Source, Binary.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Display and analysis of macromolecular structures
References: http://www.mol.biol.ethz.ch/wuthrich/software/molmol/
MOLPLOT
Entered: Wed Dec 4 16:46:53 NFT 1996

Operating systems: Windows.
Distribution: Free
Application fields: Chemistry, Minerals, Powder, Chemistry.
Description: Powder programs of all sorts. Profile handling package (part of
References: CCP14 Program Suite
MOMO
Entered: Thu Feb 20 19:07:20 NFT 1997

Operating systems: Windows, .
Type: Binary.
Languages: Fortran.
Distribution: Commercial
Application fields: Modelling.
Description: MOMO is a Molecular Modelling program for organic molecules. It is parameterized for C, H, N, O, S, P, F, Cl, Br, I. We distribute a free test version (limited to 30 atoms, but with the full functionality). The full program version costs 400 DM for non-profit organizations and 4000 DM for industrial companies. This fee includes all further updates.
References: MOMO -- Homepage
MPREP5
Entered: Wed Dec 4 16:46:55 NFT 1996

Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: profil decomposition (part of CCP14)
References: CCP14 Program Suite
MPROFIL5
Entered: Wed Dec 4 16:46:55 NFT 1996

Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: profil decomposition (part of CCP14)
References: CCP14 Program Suite
MProbe
Entered: Mon Jan 6 13:33:49 NFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Mathematics.
Description: Software tool for analyzing nonlinear
References: MProbe
MSPcrunch
Entered: Fri Feb 21 19:14:36 NFT 1997

Operating systems: Unix, VMS.
Type: Source, Binary.
Distribution: Free
Application fields: Biology.
Description: Tools for improving database searching with Blast. First use
References: ftp://ftp.sanger.ac.uk/pub/HSPcrunch/
MULTAN88
Entered: Wed Dec 4 16:46:55 NFT 1996

Distribution: Commercial
Application fields: Chemistry, Structure determination.
Description: Structure resolution. Version from Molecular Structure Corporation
References: Molecular Structure Corporation Home Page
MacMolecule
Entered: Fri Mar 7 20:01:29 NFT 1997

Operating systems: MacOS.
Type: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Biology.
Description: Molecular graphics program used for displaying
References: PCMolecule2 and MacMolecule2 Molecular Graphics Software
MacPDF
Entered: Wed Jul 15 9:04:03 DFT 1998

Operating systems: MacOS.
Type: Binary.
Languages: C.
Distribution: Commercial
Application fields: Databases, Diffraction.
Description: Search/Retrieval program for accessing the ICDD's PDF-2 Powder Diffraction database. MacPDF incorporated general Boolean Search, stick graph display and an interactive graphical phase identification facility. From Helios Software, Box 630 Norwich VT 05055 USA, phone +1-603-643-6009, fax +1-603-643-5337.
References: mailto:Richard.Rose@valley.net
MacStripe
Entered: Fri Nov 22 8:27:48 NFT 1996

Operating systems: MacOS.
Distribution: Free
Description: Analysis pf protein sequences for alpha-helical
References: Coiled Coils
MacroModel
Entered: Fri Nov 22 8:27:48 NFT 1996

Operating systems: Unix.
Application fields: Biology.
Description: Integrated software for Modeling Organic and
References: MacroModel Home Page
MapQTL
Entered: Tue Jan 7 11:18:57 NFT 1997

Operating systems: Windows, MacOS, VMS, Solaris.
Distribution: Commercial
Application fields: Biology.
Description: Mapping of quantitative trait loci (QTLs).
References: Genetic Mapping Software of CPRO-DLO
MarchingCubes
Entered: Wed Jul 14 18:09:27 DFT 1999

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Powder, Structure.
Description: generation of "3D" like fourier electron density contour maps, for small molecule crystallography and powder diffraction
References: http://www.ccp14.ac.uk/tutorial/marchingcube/
MatInspector
Entered: Fri Nov 22 8:27:53 NFT 1996

Operating systems: Unix, VMS, Windows, MacOS.
Application fields: Biology.
Description: Detection of consensus matches in DNA sequences
References: AG BIODV: Software Development for Molecular Biology
Microcomputer cristallography
Entered: Fri Nov 15 17:38:42 NFT 1996

Operating systems: Windows, MacOS.
Description: Crystallographic Programs for Microcomputers
References: /sincris-top/logiciel/prg-micro.html
Modeller
Entered: Fri Nov 22 8:27:54 NFT 1996

Distribution: Free academic
Application fields: Biology.
Description: Homology protein modelling
References: /sincris-top/logiciel/prg-modeller.html
Modulated Structures software
Entered: Tue Mar 31 15:25:28 DFT 1998

Operating systems: Unix, Windows, VMS.
Type: Source.
Distribution: Free
Application fields: Powder.
Description: Problems and Solutions. Software for Incommensurate/Modulated Structures
References: http://www.dl.ac.uk/CCP/CCP14/solution/incomm.htm
MolScript
Entered: Mon Jan 5 9:00:38 NFT 1998

Operating systems: Unix.
Type: Source.
Languages: C.
Distribution: Free academic
Application fields: Biology.
Description: Version 2.0. MolScript is a program for creating schematic or detailed molecular graphics images from molecular 3D coordinates, usually, but not exclusively, protein structures.
References: http://www.avatar.se/molscript/
MolView
Entered: Mon Mar 10 12:56:02 NFT 1997

Operating systems: MacOS.
Type: Binary.
Languages: C.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Reads PDB, O plot files. Outputs QuickTime Movies, PICT (object oriented), DXF, and 3DMF files. Makes CPK, Ball&stick, Line, and ribbon drawings. The user can easily customize the diagram using a wide variety of colors and other display options on the whole or subsets of the molecule.Several examination tools are available:interactive Ramachandran, Edmunson wheel, hydropathy, distance, and B value graphs. The user can measure distances, find neighbors, display H bonds, Color by B values, Display by residue type, and a wide variety of other display options. This version also allows the user to display two different molecules and perform 3D least square alignments. The interface is entirely graphically oriented so the user does not have to memorize any line commands. The new 3D rendering output file (3DMF) supports the ribbon, ball&stick, stick, and CPK objects and can be read by 'MolView Lite' also found at this site. Cross-eye and wall-eye stereo is also supported. 'MOL' objects can be read in from 'O' plot files (e.g. electron density) or created in MolView and written out to separate files that can be read in at a later date. This allows 'lessons' to be created without using scripts. Emphasis is on the object-oriented, high resolution, 32bit color output rather than rotation speed.
References: http://bilbo.bio.purdue.edu/~tom
Molecular Studio
Entered: Wed Dec 4 16:46:04 NFT 1996

Operating systems: .
Application fields: Chemistry, Biology.
Description: from VisChem
References: ftp://ftp.cs.orst.edu/pub/next/demos/science/VisChemMoleculeStudio.README
Molecular Surface
Entered: Wed Dec 4 16:46:04 NFT 1996

Operating systems: .
Application fields: Biology.
Description: Molecular surfaces according to Conelly algorithm. Available from
References: mailto:qcpe@ucs.indiana.edu
Molecular graphics packages
Entered: Wed Dec 4 16:46:04 NFT 1996

Operating systems: .
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality, Biology.
Description: List of available software
References: ftp://infomeister.osc.edu/pub/chemistry/documents/molecular_graphics_packages
Molecular Mass calculator
Entered: Mon Feb 1 10:20:17 NFT 1999

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: ith this program the mass of any molecule is easily calculated.
References: http://home.wxs.nl/~pvsanten/mmp/main.htm
Molphy
Entered: Wed Dec 4 16:46:32 NFT 1996

Operating systems: Windows, VMS.
Distribution: Free
Application fields: Biology.
Description: Biology software mostly for Windows NT and DEC Alpha
References: Biology Software for Alpha NT
MuPad
Entered: Mon Jan 6 13:34:15 NFT 1997

Operating systems: Unix, Windows, MacOS.
Distribution: Free
Application fields: Mathematics.
Description: A parallel and general purpose computer algebra system
References: MuPAD - Home Page
MulBlast
Entered: Thu Mar 27 12:13:33 NFT 1997

Operating systems: Unix, HPUX, Irix.
Type: Source, Binary.
Languages: C.
Distribution: Free
Application fields: Biology.
Description: MulBlast is small tool for rewriting of BLAST output file as multiple alignment file in MSF format. Easily compiled as an ANSI C program using either cc, gcc or c89 with any optimizer (O, O2, O3). The program is already compiled for HP-UX and IRIX running device and an exemple (luci_renre) is also provided.
References: ftp://ftp.lmcp.jussieu.fr/pub/sincris/software/protein/
MultiSimplex
Entered: Thu Jan 14 8:47:25 NFT 1999

Operating systems: Windows.
Type: Binary.
Languages: VB and VBA.
Distribution: Commercial
Application fields: Chemistry.
Description: MultiSimplex is a software for sequential experimental design and optimization, based on the simplex algorithms and fuzzy set membership functions. MultiSimplex is used to optimize scientific instruments in analytical chemistry and related disciplines . Succesful applications both in research and production. Description, manual and demo versions are available at the web site. Academic discount.
References: http://www.multisimplex.com
NAB
Entered: Wed Dec 4 16:46:57 NFT 1996

Operating systems: Unix.
Application fields: Biology.
Description: Manipulation language for modelling of nucleic acids.
References: ftp://ftp.scripps.edu/pub/macke/
NAG
Entered: Mon Jan 6 13:34:47 NFT 1997

Operating systems: Unix, VMS.
Distribution: Commercial
Application fields: Mathematics.
Description: Numerical software libraries
References: The Numerical Algorithms Group Ltd
NAMD
Entered: Mon Oct 19 8:44:20 DFT 1998

Operating systems: Unix, HPUX, Irix, Solaris, Linux, .
Distribution: Free
Application fields: Biology.
Description: Parallel, object-oriented molecular dynamics program designed for high performance molecular dynamics simulations of large biomolecular systems.
References: http://www.ks.uiuc.edu/Research/namd/
NAOMI
Entered: Wed Dec 4 16:47:10 NFT 1996

Operating systems: Irix.
Application fields: Biology.
Description: for use in studying three-dimensional protein structures
References: /sincris-top/logiciel/prg-naomi.html
NBS*QUANT85
Entered: Wed Dec 4 16:47:10 NFT 1996

Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Quantitative analysis (part of CCP14)
References: CCP14 Program Suite
NCEMSS
Entered: Fri Mar 6 9:25:45 NFT 1998

Operating systems: Irix, AIX, Solaris, OSF1, VMS.
Distribution: Free
Application fields: Electron microscopy.
Description: HRTEM images based on the multislice approximation. The program is quite flexible and supports input of structures, viewing of unit cells, calculation of images and diffraction patterns, various layout options.
References: http://ncem.lbl.gov/NCEM/computer/software.html
NMR
Entered: Wed Dec 4 16:47:14 NFT 1996

Operating systems: .
Application fields: Teaching.
Description: NMR Educational software
References: http://www.chem.umu.se/divisions/fk/EduNMRSoft.html
NMRFIT
Entered: Wed Dec 4 16:47:14 NFT 1996

Operating systems: .
Application fields: Minerals, Materials Science.
Description: Simulation of short-range Al/Si order in framework
References: NMRFIT: Program to obtain Al/Si order from NMR data
NOCHAOS
Entered: Fri Nov 7 8:43:50 NFT 1997

Operating systems: Windows.
Type: Source, Binary.
Languages: Fortran, C.
Distribution: Free
Application fields: Minerals, Powder, Structure.
Description: A program for fast building of distance-constrained starting configuration files for RMCA modelling.
References: http://fluo.univ-lemans.fr:8001/glasses/rmca/nochaos.html
NOPT
Entered: Wed Dec 4 16:47:10 NFT 1996

Operating systems: .
Distribution: Free
Application fields: Biology, Materials Science.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: Program for optical-activity calculations.
References: mailto:mucha@trurl.ch.uj.edu.pl
NUCPLOT
Entered: Fri Jan 23 16:02:11 NFT 1998

Operating systems: Unix, Irix, Windows, Linux, .
Type: Source.
Languages: C.
Distribution: Free academic
Application fields: Biology, Structure, Structure determination.
Bibliography: Nucleic Acids Research, 25, 4940-4945.
Description: NUCPLOT is a program which generates schematic diagrams of protein-nucleic acid interactions. The program automatically identifies these interactions from the 3D atomic coordinates of the complex from a PDB file and generate a plot that shows them in a clear and simple manner.
References: http://www.biochem.ucl.ac.uk/~nick/nucplot.html
NetSci
Entered: Mon Jan 6 13:41:43 NFT 1997

Operating systems: .
Application fields: .
Description: Network Science software listings
References: The NetSci Homepage
Netlib
Entered: Mon Jan 6 13:35:06 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Mathematics.
Description: Collection of mathematical software, papers, and
References: Netlib
Neutron Scattering Software
Entered: Wed Dec 4 16:47:10 NFT 1996

Operating systems: .
Distribution: Free
Application fields: Scattering, Materials Science.
Description: Neutron Scattering Software
References: Neutron Scattering Software List
Nuages
Entered: Wed Dec 4 16:47:47 NFT 1996

Operating systems: .
Distribution: Free
Application fields: Biology, Minerals, Structure determination.
Description: Reconstructing the 3D surface of an object of which only
References: ftp://ftp-sop.inria.fr/prisme/NUAGES/Nuages/
Nucleic acid
Entered: Wed Dec 4 16:47:47 NFT 1996

Operating systems: .
Type: Source.
Distribution: Free
Application fields: Biology.
Description: Nucleic acid sequence interpretation
References: /sincris-top/logiciel/prg-nucacid.html
O
Entered: Wed Dec 4 16:47:47 NFT 1996

Operating systems: .
Application fields: Biology.
Description: Protein crystal package
References: WWW O , ftp://rose.bmc.uu.se
ORTEP
Entered: Wed Dec 4 16:47:47 NFT 1996

Operating systems: .
Distribution: Free
Application fields: Structure determination, Graphics, visualization, virtual reality.
Description: ORTEP III, the Oak Ridge Thermal Ellipsoid Plot
References: ORTEP-III
ORTEX
Entered: Wed May 13 9:44:12 DFT 1998

Operating systems: Windows.
Distribution: Free academic
Application fields: Structure determination.
Description: Study and display of crystal structures, thermal ellipsoid plots, mouse based interactive editing of Shelx files with auto atom sort. RASTEP and 0RENDER have 0been added to the system giving realistic rendered 3D pictures from the same view as ORTEX direct from Shelx.INS files.
References: http://www.ucg.ie/cryst/software.htm
Optical constants software
Entered: Wed Dec 4 16:46:55 NFT 1996

Operating systems: Windows.
Distribution: Free
Application fields: Materials Science.
Description: optical constants software
References: /sincris-top/logiciel/prg-moxgraph.html
Ortep-3 for Windows
Entered: Mon Mar 17 8:23:30 NFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality.
Bibliography: L. J. Farrugia, J. Appl. Cryst. 1997 (in press)
Description: Ortep-3 for Windows is a GUI based version of ORTEP-III, with several extra facilities including mouse labelling and facilities for directly reading SHELX, CIF, CSD-FDAT, CRYSTALS, GX, SPF format atomic coordinate file.
References: http://www.chem.gla.ac.uk/~louis/ortep3/
Oscail
Entered: Wed May 13 9:48:23 DFT 1998

Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Oscail acts like a shell program setting the Jobname and Current directory and running any of ABSEN, GENINS,SHELXS-86, SHELXS-97, SHELXL-97-2, ORTEX6f. RASTEP and RENDER have now been added to the system and rendered pictures are produced from the same view position as in ORTEX. Oscail returns when any of the programs terminate. Oscail requires WIN95 or NT 4.0 and version 6f of software from Galway crystallography.
References: http://www.ucg.ie/cryst/oscail.htm
Oxford Protein
Entered: Wed Dec 4 16:47:52 NFT 1996

Operating systems: Unix, Windows, VMS.
Application fields: Biology.
Description: Programmes - Information
References: /sincris-top/logiciel/prg-oxprot.html
PARST96
Entered: Wed Dec 4 16:47:52 NFT 1996

Operating systems: Unix, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Chemistry.
Description: Fortran program for the
References: /sincris-top/logiciel/prg-parst96.html
PARVATI
Entered: Mon Jun 21 11:47:13 DFT 1999

Operating systems: Unix, MacOS, Windows, VMS, .
Type: Binary.
Languages: CGI Web interface.
Distribution: Free
Application fields: Biology.
Description: Validation/analysis tool for macromolecular structure refinements which include anisotropic displacement parameters (ADPs). Normally this means proteins refined at atomic or near-atomic resolution, using programs such as SHELX, REFMAC or RESTRAIN.
References: http://www.bmsc.washington.edu/parvati/
PATGEN
Entered: Mon Jan 12 9:15:04 NFT 1998

Operating systems: Unix, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Bibliography: J.Appl.Cryst. 27, 860-861 (1994)
Description: An automatic program to generate theoretical Patterson peaks and to compare them with experimental peaks
References: mailto:chevrier@igbmc.u-strasbg.fr
PATSEE
Entered: Fri Feb 21 17:26:26 NFT 1997

Operating systems: Unix, Windows, VMS.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Bibliography: Egert,E., Sheldrick,G.M.; Acta Cryst. A41, 262-268, 1985
Description: PATSEE is a structure solution program. It locates a fragment of known geometry by integrated Patterson, packing and direct methods.
References: PATSEE -- Homepage
PATTERN
Entered: Mon Nov 3 9:56:58 NFT 1997

Operating systems: Irix.
Distribution: Free
Application fields: Diffraction, Graphics, visualization, virtual reality.
Description: This is a program to plot a diffraction pattern from a dataset (any ascii format reflection file) on laserprinter, Silicon Graphics or ESV window by generating a postscript file. The picture is in a style of precession film.
References: http://gamma.mbb.ki.se/~guoguang/pattern.html
PC Convolution
Entered: Wed Dec 4 16:47:52 NFT 1996

Operating systems: Windows.
Distribution: Free
Application fields: Teaching.
Description: educational software
References: UMR EE Free Software
PCMolecule
Entered: Fri Mar 7 20:01:34 NFT 1997

Operating systems: Windows.
Type: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Biology.
Description: Molecular graphics program used for displaying
References: PCMolecule2 and MacMolecule2 Molecular Graphics Software
PDB
Entered: Mon Jan 27 10:59:28 NFT 1997

Operating systems: MacOS.
Distribution: Free
Application fields: Biology.
Description: Program PDB is free software for the Macintosh for analysis of 3D
References: Program PDB: Basic PDB Analysis
PDB2VRML
Entered: Wed Dec 4 16:47:57 NFT 1996

Operating systems: .
Distribution: Free
Application fields: Biology, Graphics, visualization, virtual reality.
Description: PDB to VRML converter for 3D examination of
References: PDB to VRML Converter
PDBSUP
Entered: Fri Apr 18 12:59:51 DFT 1997

Operating systems: Unix, Windows, VMS, .
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Biology, Graphics, visualization, virtual reality.
Bibliography: http://www-structure.llnl.gov
Description: Determines rotation matrix and translation vector for best fit superimposition of two pdb files by solving the quaternion eigenvalue problem. Code by B.Rupp and S.Parkin (1996) Lawrence Livermore National Laboratory, Method by S.K.Kearsley, Acta Cryst. A45, 208 (1989)
References: ftp://xena.llnl.gov/ftp/pdbsup/
PDBTool
Entered: Wed Dec 4 16:47:56 NFT 1996

Operating systems: Unix.
Distribution: Free
Application fields: Biology.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: Macromolecular Geometry Browser and Analyzer. (Unix).
References: PDBtool - Macromolecular Structure Browsing and Verification - v1.0
PDFFIT
Entered: Wed Apr 7 13:14:43 DFT 1999

Operating systems: Unix, HPUX, AIX, Linux, VMS.
Type: Source.
Languages: Fortran, C.
Distribution: Free academic
Application fields: Structure determination.
Description: Full profile structural refinement of the atomic pair distribution function (PDF). Allows the refinement of multiple data sets and/or structural phases. Provides a complimentary tool to traditional Rietveld by probing the local rather than long range structure of a material.
References: http://www.pa.msu.edu/cmp/billinge-group/discus/pdffit.html
PGplot
Entered: Mon Jan 6 13:32:21 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Plotting program
References: Transfer of PGPLOT Software
PKFIT
Entered: Wed Dec 4 16:50:18 NFT 1996

Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Peak fitting, see CCP14
References: CCP14 Program Suite
PLATON
Entered: Thu Oct 22 12:52:47 DFT 1998

Operating systems: Unix, HPUX, Irix, AIX, Solaris, OSF1, Linux.
Type: Source, Binary.
Languages: Fortran, C.
Distribution: Free academic
Application fields: Structure determination.
Description: Versatile SHELX97 compatible multipurpose crystallographic tool implementing the following features: standard geometrical calculations, descriptors, tests, utilities, graphics....
References: http://www.cryst.chem.uu.nl/platon/
PLATON97 for Windows
Entered: Fri Oct 17 9:07:53 DFT 1997

Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Compiled MS-Windows (3.1x, 95 and NT) versions of PLATON97 (written by Ton Spek) are available. These have all the facilities of the UNIX Workstation versions. The program reads a number of file formats including SHELX, CIF ,CSD-FDAT and performs geometrical and other calculations on the crystallographic data.
References: http://www.chem.gla.ac.uk/~louis/platon97
POTATO
Entered: Thu Jun 26 14:34:38 DFT 1997

Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Minerals, Materials Science, Structure, Topology, symmetry.
Bibliography: J. Appl. Cryst. (1997) 30, 26-207
Description: Generation of Perovskite Structures distorted by tilting of rigid octahedra
References: mailto:pat@pix7a.phy.bnl.gov
POWDER CELL
Entered: Thu Oct 23 14:30:44 DFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Structure determination.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: displays crystal structures, uses different data formats... The aim of this program is the intuitive generation of initial structure models to use them in refinement procedures, e.g. in so called Rietveld programs. l structures, uses different structure data import formats,
References: http://www.bam-berlin.de/a_v/v_1/powder/e_cell.html
POWDER/PWCDS
Entered: Wed Dec 4 16:50:20 NFT 1996

Operating systems: .
Application fields: Minerals, Powder, Chemistry.
Description: Indexation of Debye-Scherrer Powder diagrams
References: The various freewares made by Laboratoire de Physique des Solides Orsay
POWDIS-POWUTL
Entered: Fri Mar 6 16:11:16 NFT 1998

Operating systems: Windows.
Distribution: Free academic
Application fields: Minerals, Powder.
Description: Display and simulation of powder patterns
References: http://www.ucg.ie/cryst/powder.htm
PREMOS91/REMOS
Entered: Tue Mar 31 15:21:49 DFT 1998

Operating systems: Unix, VMS.
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Powder.
Description: Programs for Modulated Structures remos: leastsquares program for the refinement of modulated structures for a single crystal. premos: the powder version of remos. modplt: a program for plotting modulation functions. prjms: a program for plotting modulated structure in 3D space.
References: http://www.nirim.go.jp/~yamamoto/ , http://www.dl.ac.uk/CCP/CCP14/ccp/web-mirrors/remos/%257Eyamamoto/
PREPI
Entered: Mon Jan 20 9:33:38 NFT 1997

Operating systems: Irix.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality, Biology.
Description: PREPI is a molecular graphics program which can be used to EASILY
References: http://bonsai.lif.icnet.uk/people/suhail/prepi.html
PRJMS
Entered: Mon Jan 6 13:15:59 NFT 1997

Operating systems: .
Application fields: Materials Science, Structure determination.
Description: Yamamoto's software for modulated structures
References: Wellcome to the Superspace
PROCHECK
Entered: Wed Dec 4 16:53:13 NFT 1996

Operating systems: .
Application fields: Biology.
Description: Checks the stereochemical quality of a protein structure
References: PROCHECK - protein structure checks
PROFIL
Entered: Wed Dec 4 16:53:26 NFT 1996

Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Rietveld method, see CCP14
References: CCP14 Program Suite
PROFITVZ
Entered: Thu May 27 9:32:34 DFT 1999

Operating systems: Windows.
Type: Binary.
Languages: C.
Distribution: Free
Application fields: Powder.
Bibliography: Crystallography Report, Vol. 42, No.2, pp.202-206
Description: GUI programm for X-ray and neutron powder data treatment. Peak fitting. Overlapping reflections. Permits to process total pattern part by part. DOS and WINDOWS operating systems.
References: ftp:://cc.nifhi.ac.ru/incoming/zhurov
PROFVAL
Entered: Thu May 21 11:23:40 DFT 1998

Operating systems: Unix.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Powder.
Bibliography: J.A.C. (1998) 31,111
Description: functions to calculate powder-pattern peak profiles with axial-divergence asymmetry
References: ftp://cryst.ciw.edu/profile/
PROSA
Entered: Mon Jan 6 13:12:33 NFT 1997

Operating systems: .
Distribution: Free academic
Application fields: Biology.
Description: PROtein Structure Analysis
References: /sincris-top/logiciel/prg-prosa.html
PROSZKI
Entered: Thu Sep 10 9:25:37 DFT 1998

Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder.
Description: Set of popular programs for powder diffraction data analysis: PRMAIN maintains data files and prepares input files, APPLE refinement of unit cell parameters, DICVOL indexing, LATCON refinement of unit cell parameters, LAZY diffraction pattern simulation, NEWPEAK diffraction pattern analysis, POWDER, TREOR,VISSER indexing...
References: ftp://trurl.ch.uj.edu.pl/proszki/
PROTEIN
Entered: Mon Jan 6 13:12:33 NFT 1997

Operating systems: Unix, VMS.
Application fields: Biology.
Description: Integrated collection of crystallographic programs designed for
References: /sincris-top/logiciel/prg-protein.html
PSA
Entered: Mon Jan 6 13:12:33 NFT 1997

Operating systems: .
Application fields: Biology.
Description: Protein Sequence Analysis
References: Protein Sequence Analysis (PSA) E-mail Server
PSdbView
Entered: Mon Jan 27 10:55:56 NFT 1997

Operating systems: Unix, Windows, MacOS.
Languages: Java.
Distribution: Free
Application fields: Biology.
Description: Java based vizualization tool for viewing PSdb entries. The
References: PSdbView - Availability
Peaksplit
Entered: Fri May 1 10:35:37 DFT 1998

Operating systems: Windows.
Distribution: Commercial
Application fields: Materials Science.
Description: Analysis of pairs of rocking curves to give strain, relaxation, and composition information for ternary alloy layers.
References: http://www.bede.com/peak.html
Pentacle
Entered: Wed Apr 2 9:58:41 DFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: On-line calculation of Fourier trnasforms. Allowa EM operator to see the image and the FT on the same screen.
References: http://www.calidris-em.com/pentacle.htm
PhIdo
Entered: Tue Jan 7 11:18:57 NFT 1997

Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry.
Description: Use of diffraction patterns for chemical identification
References: Calidris - Home Page
Photon Scattering Software
Entered: Wed Dec 4 16:48:58 NFT 1996

Operating systems: .
Application fields: Scattering.
Description: Photon Scattering Software
References: Synchrotron Scattering Software List
Piotr Marczuk reflectivity calculator
Entered: Thu May 27 9:40:26 DFT 1999

Operating systems: Unix, MacOS, Windows, VMS, .
Type: Binary.
Distribution: Free
Application fields: Materials Science.
Description: GUI to calculate the neutron or x-ray reflectivity from a (repetitive) multilayered sample, i.e. a Langmuir-Blodgett film.
References: http://piotr.chem.tu-berlin.de/cgi-bin/parratt.pl
Plasmid
Entered: Mon Dec 21 10:42:57 NFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Biology, Graphics, visualization, virtual reality.
Description: Draw vector maps and perform DNA sequence analysis. Integrated web browser and ability to instantly convert sequence files from the Internet into fully labeled graphical maps.
References: http://www.redasoft.com/products.htm
Plasmid Processor
Entered: Wed Dec 4 16:50:18 NFT 1996

Operating systems: Windows.
Distribution: Free
Description: Tool for plasmid presentation for
References: Plasmid Processor Homepage
Powder Diffraction
Entered: Mon Jan 6 13:14:11 NFT 1997

Operating systems: VMS, Unix, Windows.
Application fields: Chemistry, Minerals, Powder.
Description: Powder Diffraction programmes (World Directory)
References: /sincris-top/logiciel/prg-powder.html
Powder v2
Entered: Sat Feb 20 12:03:24 NFT 1999

Operating systems: Windows.
Type: Binary.
Languages: Visual Basic.
Distribution: Free academic
Application fields: Powder.
Description: XRD data conversion, visualization and treatment. Allow unit cell refinement, smooth, peak finding, indexing with Dicvol and Ito, etc...
References: http://www.hongo.ecc.u-tokyo.ac.jp/~tdragoe/soft.html
PowderX
Entered: Mon Feb 1 12:36:24 NFT 1999

Operating systems: Windows.
Type: Source, Binary.
Languages: Fortran, Visual Basic.
Distribution: Free academic
Application fields: Powder.
Description: Graphical display of the diffraction pattern, smoothing, K-alpha2 elimination, background strip, peak search, automatic correction of the zero-angle error, indexing of the Powder x patterns and data format conversion prepare data files for EXPO, DBWS, FULLPROF, GSAS, SIMPRO progams and much more.
References: mailto:chengdon@aphy.iphy.ac.cn
PreQuest
Entered: Wed Dec 4 16:50:21 NFT 1996

Operating systems: Unix.
Application fields: Biology.
Description: Data conversion program provided as part of the
References: PreQuest
Primer
Entered: Wed Dec 4 16:51:47 NFT 1996

Operating systems: Windows.
Distribution: Commercial
Application fields: Biology.
Description: To choose primer for PCR or oligonucleotide probes.
References: PrimerDesign Welcome Page
ProAnWin
Entered: Wed Dec 4 16:53:13 NFT 1996

Operating systems: Windows.
Distribution: Free
Application fields: Biology.
Description: Multiple protein
References: /sincris-top/logiciel/prg-proanwin.html
ProFIT
Entered: Mon Jan 6 13:12:33 NFT 1997

Operating systems: .
Distribution: Free academic
Application fields: Biology.
Description: Protein Fold Identification Tool. Combines an aminoacid sequence
References: /sincris-top/logiciel/prg-profit.html
ProMSED2
Entered: Fri Mar 7 20:01:15 NFT 1997

Operating systems: .
Type: Binary.
Distribution: Free academic
Application fields: Biology.
Description: ProMSED2 is the enhancement of ProMSED made according to user's
References: ftp://ftp.ebi.ac.uk/pub/software/dos/promsed/ , ftp://iubio.bio.indiana.edu/molbio/ibmpc/
QUEST
Entered: Mon Jan 6 13:14:11 NFT 1997

Operating systems: .
Application fields: Structure determination.
Description: Basic search engine for the CSD. It allows the user to
References: The Cambridge Structural Database System
Quantum Image
Entered: Mon Jan 6 13:39:12 NFT 1997

Operating systems: Windows.
Application fields: Graphics, visualization, virtual reality.
Description: Image Processing software
References: Quantum Image
Quasitiler
Entered: Mon Jan 27 10:56:39 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Topology, symmetry.
Description: QuasiTiler draws Penrose tilings and their generalizations. This
References: About QuasiTiler version 3.0
Quick and Dirty Program Collection
Entered: Fri Feb 21 19:15:01 NFT 1997

Operating systems: Unix, VMS.
Distribution: Free
Description: The Q & D program collection represents some of the "quick and
References: program listing
QuickPDB
Entered: Mon Jan 6 13:14:18 NFT 1997

Operating systems: Unix, Windows.
Application fields: Biology.
Description: Sequence/Structure Search and Display. (i) Find a
References: Applet QuickPDB
QuickTrace
Entered: Mon Apr 12 7:49:21 DFT 1999

Operating systems: MacOS.
Type: Binary.
Distribution: Free
Application fields: Modelling, Mathematics.
Description: Tool to reconstruct source data by tracing them from plotted diagrams
References: http://servermac.geologie.uni-frankfurt.de/QuickTrace.html
RADS
Entered: Fri May 1 10:52:31 DFT 1998

Operating systems: Windows.
Type: Binary.
Application fields: Materials Science.
Description: Characterization of samples using X-ray rocking curve data, by simulation of the diffracted intensity profile using a dynamic simulation package
References: http://www.bede.com/rads.html
RASMOL
Entered: Mon Jan 6 13:14:29 NFT 1997

Operating systems: Windows, MacOS, Unix, .
Distribution:
Application fields: Biology, Graphics, visualization, virtual reality.
Description: molecular graphics visualisation tool
References: RasMol Home Page , RasMol
RASTER3D
Entered: Mon Jan 6 13:14:39 NFT 1997

Operating systems: .
Application fields: Biology, Chemistry, Graphics, visualization, virtual reality.
Description: photorealistic molecular graphics
References: Raster3D (photorealistic molecular graphics)
RAVE
Entered: Mon Jan 6 13:14:53 NFT 1997

Operating systems: .
Distribution: Free
Application fields: .
Description: Notes and FTP Services
References: ftp://rose.bmc.uu.se
RAYFLEX - ANALYZE
Entered: Mon Dec 15 13:04:30 NFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Scattering, Surface.
Description: rocking curves of simple layer structures, curves of superlattices for 001, 111 and 220 oriented substrates. Part of Seifert package.
References: mailto:ROENTGENSEIFERT@t-online.de
RCS
Entered: Mon Feb 22 8:57:48 NFT 1999

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Materials Science.
Description: Simulates high-resolution diffraction (rocking) curves for practically any diffraction geometry. Simulation based on dynamical diffraction theory.
References: http://www.accesscom.com/~xray/radicon/
REMOS
Entered: Mon Jan 6 13:15:22 NFT 1997

Operating systems: .
Application fields: Materials Science, Structure determination.
Description: Yamamoto's software for modulated structures
References: Wellcome to the Superspace
RES2INS
Entered: Wed Jan 22 17:19:55 NFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Shareware
Application fields: Structure determination.
Description: Graphic interface for SHELXS-86, SHELXL-93, XS and XL
References: Len's Page
RETRIEVE
Entered: Mon Jan 6 13:16:00 NFT 1997

Operating systems: .
Application fields: Structure determination.
Description: ICSD interrogation software
References: ICSD/RETRIEVE
RIETICA
Entered: Fri Oct 9 11:52:06 DFT 1998

Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: Minerals.
Bibliography: IUCR Web: /comm/cpd/Newsletters/no20summer1998/art15/art15.htm
Description: Rietveld program that allows interaction with the refinement process on a cycle by cycle basis using a graphic interface. The program is derived from the LHPM program which has its origins in the DWBS2.9/3.2 program of Wiles and Young, that in turn is a weak descendant of Rietveld?s original code and Alan Larsons space group code.
References: ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/ , http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/ansto/pub/physics/neutron/rietveld/Rietica_LHPM95/
RMC suite
Entered: Wed Jan 29 10:22:02 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Materials Science.
Description: Reverse Monte-Carlo modelling. Suite for analysis and modelling of disordered materials - liquids, glasses, amorphous materials, disordered crystals - based on experimental data from neutron diffraction, X-ray diffraction and EXAFS.
References: RMC modelling
RMCA
Entered: Wed Oct 15 8:52:06 DFT 1997

Operating systems: Windows.
Type: Binary.
Languages: C.
Distribution: Free
Application fields: Materials Science.
Bibliography: http://www.studsvik.uu.se/rmc/rmchome.htm
Description: Reverse Monte Carlo Modelling. PC Windows version of the RMC suite. There are two differences with the original RMCA software. The .his file is not created, and the timelim and timesav parameters have different significations.
References: http://fluo.univ-lemans.fr:8001/glasses/rmca/rmcaw95.html
RSD
Entered: Mon Jan 6 13:16:31 NFT 1997

Operating systems: Windows.
Application fields: Minerals, Powder, Chemistry.
Description: Printing utility for Rietveld data and powder diffraction
References: RSDPLOT
RSD-PLOT
Entered: Thu Jun 26 14:24:57 DFT 1997

Operating systems: Windows.
Type: Binary.
Languages: Turbo-Pascal 7.0.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Bibliography: J. Appl. Cryst. (1997) 30, 84-85
Description: Plot of data from Rietveld method programs. Read FAT-Rietan files as well as DBWS, GSAS Output Postscript.
References: http://www.nirim.go.jp/~weber , ftp://ftp.nirim.go.jp/pub/education/dos/rsdp/
RecMap
Entered: Mon Jan 6 13:14:53 NFT 1997

Operating systems: .
Application fields: Biology.
Description: Creates restrictions sites.
References: RecMap
Renex
Entered: Mon Mar 22 22:41:23 NFT 1999

Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Shareware
Application fields: Diffraction.
Description: Diffraction patterns editor and analyzer. Specifically designed to works with overlapped peaks and "non-ideal" or "noisy" patterns. May be used with any angle-dispersive X-Ray and Neutron Powder diffraction patterns files. Drag-and-drop WYSIWYG approach.
References: http://www.chat.ru/~meola/
Rhinolyzer
Entered: Mon Jan 6 13:16:14 NFT 1997

Operating systems: MacOS.
Application fields: Biology, Graphics, visualization, virtual reality.
Description: image analysis
References: Rhinolyzer
Rietveld
Entered: Mon Jan 6 13:16:31 NFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Description: Rietveld programs
References: /sincris-top/logiciel/prg-rietpc.html
SAL
Entered: Tue Jul 15 14:44:06 DFT 1997

Operating systems: Linux.
Type: Source, Binary.
Description: Scientific Applications on Linux references.
References: http://SAL.KachinaTech.COM/
SAM
Entered: Mon Jan 6 13:16:39 NFT 1997

Operating systems: Unix.
Application fields: Biology.
Description: Sequence Alignment and Modeling System
References: SAM: Sequence Alignment and Modeling System
SAS-OMEGA
Entered: Tue Sep 15 8:48:57 DFT 1998

Operating systems: Unix.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Description: Program computes Hauptman's three-phase structure invariant estimate for SAS data [omega = ph(h)+ph(k)+ph(l)]. Program Prequires 6 distinct magnitudes [E(h),E(k),E(l),E(-h),E(-k), E(-l), where h+k+l=0] and chemical composition of the cell.
References: ftp://ftp.lmcp.jussieu.fr/pub/sincris/software/structure/
SCANPS
Entered: Tue Jan 7 11:08:33 NFT 1997

Operating systems: , Irix.
Type: Binary.
Application fields: Biology.
Description: protein sequence database scanning using
References: ftp://geoff.biop.ox.ac.uk
SCARESCROW
Entered: Mon Jan 6 13:17:11 NFT 1997

Operating systems: Unix.
Application fields: Biology, Graphics, visualization, virtual reality.
Description: A graphics proram for the analysis and display
References: SCARECROW information
SDP for Windows
Entered: Sun Apr 25 10:08:36 DFT 1999

Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Commercial
Application fields: Structure determination.
Description: Complete crystallographic software package for small molecule structures, including data reduction, structure solution and refinement, calculation of derived parameters, real-time interactive graphics, presentation graphics and preparation of text and tables for publication. Windows 3.1, Windows 95 and Windows 98.
References: http://www.bafrenz.com
SDS
Entered: Mon Jan 6 13:17:13 NFT 1997

Operating systems: .
Application fields: Structure determination.
Description: Ordinary Structure Refinement Program
References: SDS
SEQIO
Entered: Mon Jan 6 13:17:20 NFT 1997

Operating systems: .
Application fields: Biology.
Description: A Package for Reading and Writing Sequence Files
References: SEQIO: A Package for Reading and Writing Sequence Files
SETOR
Entered: Mon Jan 6 13:17:51 NFT 1997

Operating systems: Irix.
Distribution: Commercial
Application fields: Biology, Graphics, visualization, virtual reality.
Description: High-quality rendering of raster images of macromolecules.
References: Abstract of J. Mol. Graphics and Setor license
SEXIE
Entered: Mon Jan 6 13:18:00 NFT 1997

Operating systems: .
Application fields: Chemistry.
Description: Calculation of Coordination Shells and Geometries
References: ftp://xena.llnl.gov/ftp
SHADOW
Entered: Mon Jan 6 13:18:04 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Powder program. Peak fitting, see CCP14
References: CCP14 Program Suite
SHAPE
Entered: Fri Nov 14 8:46:09 NFT 1997

Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality.
Description: SHAPE is a program for drawing the external morphology (faces) of crystals and quasi-crystals, and also for drawing sections of crystals. The Windows version of SHAPE comes in two editions, Standard and Professional. The Professional edition includes two capabilities beyond those of the standard edition: quasi-crystals and sections/growth-zones.
References: http://www.tricon.net/comm/shape/
SHARP
Entered: Fri Mar 7 20:02:00 NFT 1997

Operating systems: Irix, OSF1.
Distribution: Free academic
Application fields: Biology.
Bibliography: http://Lagrange.mrc-lmb.cam.ac.uk/sharp/SharpHome.phtml
Description: A Statistical Heavy Atom Refinement and Phasing program
References: SHARP Home Page
SHELX-97
Entered: Fri Jun 5 10:45:26 DFT 1998

Operating systems: Unix, Windows, VMS, .
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS. See also SHELXS for PC versions.
References: http://shelx.uni-ac.gwdg.de/SHELX/
SHELXS
Entered: Fri Jun 5 10:43:18 DFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Structure determination.
Description: PC version (DOS and Windows) of the structure solution program SHELXS-86 by G. Sheldrick. Availability is restricted to registered users only. For registration as well as for versions for others systems. see SHELX-97.
References: http://www.ucg.ie/cryst/shelx.htm
SIMPRO
Entered: Fri Mar 7 20:01:48 NFT 1997

Operating systems: Unix, Windows.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Diffraction, Materials Science, Chemistry.
Bibliography: J.Ihringer, J. Appl. Cryst. 28, 618-619 (1995)
Description: Full Powder Pattern Fitting Program. Refinement of multible phases, of the wave vector components of a modulated structures, Lorentz polarisation...
References: SIMPRO 1.2
SIMREF
Entered: Fri Mar 7 20:01:35 NFT 1997

Operating systems: Unix, Windows.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Diffraction, Materials Science, Chemistry.
Bibliography: J.K. Maichle, J. Ihringer, W. Prandl, J. Appl. Cryst. 21, 22-27
Description: Simultaneous Rietveld Refinement with Multible Powder Datasets.
References: SIMREF 2.4
SIR92
Entered: Mon Jan 6 13:18:10 NFT 1997

Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Description: Fully automated structure-determination program
References: http://hackberry.chem.niu.edu/ChemistrySoftware/CrystallographyPrograms/SIR92
SIR97
Entered: Mon Feb 9 9:18:18 NFT 1998

Operating systems: Unix, MacOS, Windows, VMS.
Type: Binary.
Distribution: Free academic
Application fields: Structure determination.
Description: SIR97, the evolution of SIR92, is an integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Many features have been added to this new version.
References: http://www.ba.cnr.it/IRMEC/SirWare_main.html
SIRPOW92
Entered: Mon Jan 6 13:18:13 NFT 1997

Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran, Fortran, C.
Distribution: Free
Application fields: Structure determination.
Description: Solve crystal structures from powder diffraction
References: http://hackberry.chem.niu.edu/ChemistrySoftware/CrystallographyPrograms/SIRPOW.92
SImPA
Entered: Wed Apr 2 9:27:12 DFT 1997

Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Commercial
Application fields: Characterization, Diffraction, Graphics, visualization, virtual reality, Minerals, Materials Science, Powder.
Description: SImPA(Simplified Imaging Plate Analysis / version 1.3) provides the necessary tools to process a powder X-ray diffraction image recorded on a phosphor imaging plate for further analysis as follows: (1) Image display and manipulation, e.g. pixel intensity readout, image enhancement and enlargement; (2) Sample-to-plate distance calibration for the analysis of the X-ray diffraction image; (3) Imaging plate orientation correction; (4) Removal of spurious high intensity spots (e.g. Bragg spots from large single grains); (5) Azimuthal summation of pixel intensities for the construction of a high signal-to-background intensity profile as a function of the diffraction angle. SImPA offers an easy-to-use interface. A working version of SImPA (version 1.3) is available free of charge for evaluation.
References: http://www.physics.uottawa.ca/~lpsd/simpa/simpa.htm , mailto:serge@physics.uottawa.ca
SPACER
Entered: Thu Jun 26 14:43:56 DFT 1997

Operating systems: Windows.
Languages: Turbo-Pascal.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J. Appl. Cryst. (1997) 30, 187-181
Description: A program to display space-group information for a conventional and nonconventional coordinate system
References: mailto: kstroz@us.edu.pl
SPE
Entered: Mon Jan 6 13:20:20 NFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Topology, symmetry.
Description: Space Group Explorer. Program for finding detailed
References: mailto:max@softhard.sk
SPEC
Entered: Mon Jan 6 13:20:20 NFT 1997

Operating systems: Unix.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality.
Description: tools for acquiring, analyzing and plotting data
References: CSS home page
SPGR4D
Entered: Fri Mar 7 20:02:10 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: acomputer program to derive (3 1)-dimensional symmetry operations from two-line symbols J. Appl. Cryst. (1997), 30, 73-78
References: mailto://fan@aphy01.iphy.ac.cn
SR5
Entered: Mon Jan 6 13:20:26 NFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Description: Rietveld program
References: FTP://ftp.minerals.csiro.au/pub/xtallography/sr5
STAMP
Entered: Mon Jan 6 13:20:26 NFT 1997

Operating systems: .
Distribution: Free academic
Application fields: Biology.
Description: Alignement and analysis of protein 3-D structures
References: /sincris-top/logiciel/prg-stamp.html
STNET
Entered: Tue May 6 9:42:33 DFT 1997

Distribution: Free
Application fields: Chemistry, Graphics, visualization, virtual reality, Minerals, Powder, Structure, Structure determination.
Description: Drawing of Wulf nets. Part of the CCP4 suite
References: http://www.dl.ac.uk/CCP/CCP4/main.html
STOE IPDS
Entered: Wed May 6 12:50:07 DFT 1998

Operating systems: Windows.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: Collection of software, from STOE, for measuring and evaluating intensities of twinned or grown-together crystals on the IPDS. Collection of images, multi-frames search, graphical representation, output (ShelX format) ...
References: http://www.stoe.com/ipdssoft.htm
STR3DI
Entered: Mon Jan 6 13:20:26 NFT 1997

Operating systems: Windows.
Distribution: Commercial
Application fields: Biology.
Description: Molecular Modeling from Exorga
References: Exorga Inc. - Consultants in Organic Chemistry and Molecular Modeling
STRATEGY
Entered: Tue Dec 16 17:57:36 NFT 1997

Operating systems: Irix.
Type: Binary.
Distribution: Free
Application fields: Biology, Instrumentation, Structure determination.
Bibliography: J. Appl. Cryst. (1997) 30, 551-554
Description: Program to aid in data collection strategy. You can run it after indexing the first frame using DENZO. Given the space group, it determines the spindle angle to start the data collection at.
References: http://www.crystal.chem.ruu.nl/software/strategy.html
STRUCTURE TIDY
Entered: Mon Nov 16 18:23:35 NFT 1998

Operating systems: Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure, Crystal structure data.
Bibliography: J.Appl.Cryst. 20, 139 - 143 (1987).
Description: Crystal structure data for inorganic compounds may be standardized to avoid the confusion often encountered when comparing crystal structure data. Differing structure data of the same or an isotypic compound may be due to a different cell choice, a different unit cell origin, a rotation and/or inversion of the coordinate system and a different choice of the representative xyz triplets of the Wyckoff positions. More more details see Acta Cryst.A40, 169-183(1984), Acta Cryst.A41, 142-151(1985) and J.Alloys and Comp.197, 291-301(1993).
References: mailto:erwin.parthe@chiam.unige.ch
STRUVIR
Entered: Mon Jan 6 13:20:31 NFT 1997

Operating systems: VMS, Windows, Unix.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Chemistry, Graphics, visualization, virtual reality.
Description: A STRUPLO to VRML converter. STRUVIR prepares .wrl
References: STRUVIR
SURFNET
Entered: Wed Apr 1 8:57:16 DFT 1998

Operating systems: Unix.
Type: Source.
Distribution: Free academic
Application fields: Biology.
Bibliography: Laskowski R A (1995) J. Mol. Graph., 13, 323-330.
Description: Generates surfaces and void regions between surfaces from coordinate data supplied in a PDB file.
References: http://www.biochem.ucl.ac.uk/~roman/surfnet/surfnet.html
SYMMOL
Entered: Mon Oct 26 11:19:54 NFT 1998

Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J. Appl. Cryst. (1998) 31, 503-504
Description: To find the maximum symetry compatible with a given tolerance.
References: ftp://sg1.csrsrc.mi.cnr.it/pub/
Sacch3D
Entered: Mon Jan 27 10:59:29 NFT 1997

Operating systems: Unix, Windows, .
Languages: Java.
Distribution: Free
References: Sacch3D: Structure
Sadian91
Entered: Tue Mar 11 8:13:35 NFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Chemistry, Structure.
Description: Sadian Searches for Atomic DIstances and ANgles in crystal structures. (W.H. Baur and D. Kassner: Sadian90 prepares input for DLS-76 (and does other things as well. Z. Krist. Suppl. Issue, No. 3, 15 (1991)))
References: ftp://ftp.minerals.csiro.au/pub/xtallography/sadian91
San Diego Benchmark
Entered: Thu Nov 14 17:52:22 NFT 1996

Distribution: Free
Application fields: .
Description: benchmark for Crystallography by the San Diego Supercomputing
References: A Crystallographic Benchmark
Searchmatch
Entered: Wed Feb 10 8:58:59 NFT 1999

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Powder.
Description: Search match program for use with the International Centre for Diffraction Data's Powder Diffraction File: - powerful search algorithm for multi-phase identification - lightning-fast search using raw data, peak data or a combination of the two - fully integrated Boolean PDF card retrieval and display - user database, with interface to Crystallographica - fully integrated peak search and background subtraction tools - powder pattern simulation, including multi-phase mixtures - reads most common file formats - if not just ask! - writes reports directly to Microsoft Word
References: http://www.OxfordCryosystems.co.uk/index400.html
SgInfo
Entered: Tue Jan 7 11:14:21 NFT 1997

Operating systems: Unix, Windows, , MacOS.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Topology, symmetry.
Description: Space group Info's - A comprehensive Collection of ANSI C
References: SgInfo - Space group Info , SgInfo - Space group Info
Shape_CCMS
Entered: Mon Jan 6 13:19:13 NFT 1997

Operating systems: .
Application fields: Biology, Chemistry.
Description: Analysis of structure and chemistry at the molecular surface
References: CCMS Software--Shape
Shark frame grabber
Entered: Wed Apr 2 10:01:58 DFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: high quality digitisation of an image or diffraction pattern.
References: http://www.calidris-em.com/shark.htm
Situs
Entered: Tue Feb 2 8:50:54 NFT 1999

Operating systems: Unix, Irix.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Biology.
Bibliography: J. Structural Biology, 1999, Willy Wriggers, Ronald A. Milligan, and J. Andrew McCammon.
Description: Program package for the docking of protein crystal structures to single-molecule, low-resolution maps from electron microscopy.Developed to provide a robust and quantitative method for the localization of biomolecular subunits in low-resolution data. Use of single-molecule density maps that can be obtained by subtraction of maps from specimens of variable subunit composition. The central algorithm is a topology-representing neural network to correlate features within the structural data sets.
References: http://chemcca10.ucsd.edu/~situs/
SnB - Shake-and-Bake
Entered: Mon Jan 6 13:18:15 NFT 1997

Operating systems: Unix, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Description: Phase/Fourier Refinement
References: SnB Home Page
Space Group Explorer
Entered: Mon Jan 6 13:19:13 NFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Chemistry, Materials Science, Minerals, Biology.
Description: Gives you immediate access to much of the
References: Calidris Shareware Archive
Suites_for_small_molecules
Entered: Mon Jan 27 10:56:01 NFT 1997

Operating systems: Windows.
Distribution: Free academic
Application fields: Chemistry, Structure determination.
Description: Review on suites of programs for small molecules
References: /sincris-top/logiciel/prg-suite.html
Swiss-PdbViewer
Entered: Mon Jan 6 13:20:32 NFT 1997

Operating systems: MacOS.
Application fields: Biology, Biology.
Description: Macintosh application that can display
References: Swiss-PdbViewer Home Page
TER_SL
Entered: Mon Nov 24 9:49:04 NFT 1997

Operating systems: .
Type: Binary.
Languages: CGI Interface.
Distribution: Free
Application fields: Scattering.
Description: Calculates x-ray specular reflection from multilayers at grazing incidence. It can account for small interface roughness using Nevot and Croce's method, and the high rms roughness can be simulated with transition layers.
References: http://sergey.bio.aps.anl.gov/TER_SL.html
TESTSYM
Entered: Mon Jan 6 13:20:33 NFT 1997

Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: cell symetry checking, see CCP14.
References: CCP14 Program Suite
TOP
Entered: Tue Jan 7 11:01:11 NFT 1997

Operating systems: Unix.
Application fields: Biology.
Description: An automatic toological and atomic comparison program for protein
References: Search similar protein structure via WWW
TOPOS
Entered: Wed Nov 12 9:26:16 NFT 1997

Operating systems: Windows.
Distribution: Commercial
Application fields: Topology, symmetry.
Description: Package for calculation of geometrical and topological properties of crystal structures.
References: /sincris-top/logiciel/topos/ , http://www.ssu.samara.ru/Common/Structure/chemistry/IChemistry/Topos.htm
TRACER
Entered: Mon Jan 6 13:20:41 NFT 1997

Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: Cell symetry checking, see CCP14.
References: CCP14 Program Suite
TRACES
Entered: Mon Jan 6 13:20:49 NFT 1997

Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry, Minerals, Powder.
Description: Powder X-ray Diffraction Software.
References: DIFFTECH - TRACES Powder X-ray Diffraction Software
TRANSQ
Entered: Fri Jun 12 17:44:30 DFT 1998

Operating systems: Unix, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Materials Science.
Bibliography: J. Appl. Cryst. (1996) 29, 331-340
Description: General purpose program for the simulation of white beam Laue topographs.
References: transq/
TREOR90
Entered: Mon Jan 6 13:22:06 NFT 1997

Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: indexing, see CCP14.
References: CCP14 Program Suite
TeXsan
Entered: Mon Jan 27 10:56:01 NFT 1997

Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry, Structure determination.
Description: From data processing to structure solution, modeling, refinement
References: Crystallographic Software: teXsan for Windows
TechDig
Entered: Mon Apr 12 7:45:51 DFT 1999

Operating systems: Windows.
Type: Binary.
Distribution: Shareware
Application fields: Modelling, Mathematics.
Description: Tool for digitizing data from an image of graph or plot.
References: http://www.xnet.com/~ronjones/index.html
Tessel
Entered: Thu Oct 23 14:54:02 DFT 1997

Operating systems: HPUX, Linux, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality.
Description: Tessel2 is a 3D "compiler" to produce crystal and molecular models, parametric surfaces and several forms of sphere tesselations.
References: http://www.uniovi.es/~quimica.fisica/qcg/tessel/tessel.html
Thermo Calc
Entered: Mon Jan 6 13:20:39 NFT 1997

Operating systems: Windows, Unix, VMS, .
Application fields: Materials Science.
Description: Software and Databases for Thermodynamic Calculations
References: Thermo Calc
Torsions
Entered: Mon Jan 6 13:20:41 NFT 1997

Operating systems: Unix, Windows, VMS, .
Type: Source.
Languages: C.
Distribution: Free
Application fields: Biology.
Description: Phi-psi values from a PDB file
References: ftp://bsmcha1.biochem.ucl.ac.uk/pub/martin/torsions.c
TreeView
Entered: Mon Jan 6 13:22:05 NFT 1997

Operating systems: Windows, MacOS.
Application fields: Biology.
References: TreeView
TriMerge
Entered: Wed Apr 2 9:54:49 DFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: A full understanding of a structure can only be obtained from a three dimensional reconstruction of the structure. Our 3-dimensional programs TriMerge and TriView allow the 3-dimensional reconstruction of a structure from a tilt series of electron micrograph images, and the visualisation on the PC screen.
References: http://www.calidris-em.com/trim.htm
TriView
Entered: Wed Apr 2 9:57:09 DFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: TriView for the 3-dimensional reconstruction of a structure on a PC. TriView gives PC users access to visualisation techniques normally only available on expensive workstations, and advanced programming ensures rapid response times, even on a PC.
References: http://www.calidris-em.com/triv.htm
Triple
Entered: Tue Jan 7 11:18:57 NFT 1997

Operating systems: Windows.
Distribution: Commercial
Application fields: Electron microscopy, Chemistry.
Description: direct methods of solving structures from electron
References: Calidris - Home Page
Triton
Entered: Mon Jan 6 13:39:18 NFT 1997

Operating systems: Unix.
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Image processing by Fourier transforms and wavelets.
References: /sincris-top/logiciel/prg-triton.html#process
Turbo Frodo
Entered: Mon Jan 18 8:57:07 NFT 1999

Operating systems: HPUX, Irix, Linux.
Type: Binary.
Distribution: Commercial
Application fields: Biology.
Description: General purpose molecular modelling environnement to model de novo macromolecules, polypeptides as well as nucleic acids, to build such macromolecules from experimental 3-D data obtained from X-ray crystallography and NMr and to display the resulting models using various representations including Van der Waals and Connolly's molecular dot surfaces as well as spline surfaces. For Linux and HPUX use the Turbo Frodo X version.
References: http://afmb.cnrs-mrs.fr/TURBO_FRODO/
UMWEG-98
Entered: Mon Jun 22 11:18:03 DFT 1998

Operating systems: AIX, Solaris, Windows.
Type: Binary.
Distribution: Free academic
Application fields: Diffraction, Structure determination.
Description: Program for calculation of multiple diffraction patterns
References: http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html
USF
Entered: Wed Jul 16 9:31:02 DFT 1997

Operating systems: Unix, VMS.
Application fields: Biology.
Description: Uppsala Software Factory. Manuals for (most of) Gerard's programs and links to other useful O or O-related information, programs and resources.
References: http://alpha2.bmc.uu.se/~gerard/manuals/gerard_manuals.html
UWXAFS
Entered: Tue Jan 7 11:08:33 NFT 1997

Operating systems: Unix, VMS, Windows.
Type: Source.
Languages: Fortran.
Distribution: Commercial
Application fields: Materials Science, Scattering.
Description: Package for X-ray Absorption Fine Structure (XAFS)
References: UWXAFS Home Page
UXDSUM
Entered: Mon Dec 21 10:34:10 NFT 1998

Operating systems: Windows.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Powder.
Description: Utility for the summation of several powder patterns contained in a Bruker .uxd file. The result is also a .uxd file containing one pattern. Fortran source code included together with an example.
References: http://www.cristal.org/also.html
UnitCell
Entered: Wed May 13 10:53:09 DFT 1998

Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Free
Application fields: Minerals, Powder.
Bibliography: T J B Holland and S A T Redfern (1997) Mineralogical Magazine 61: 65-77.
Description: Refines cell parameters from powder diffraction data. Unlike most existing cell refinement programs it does not require initial estimates for cell constants. Incorporates regression diagnostics.
References: http://www.esc.cam.ac.uk/astaff/holland/UnitCell.html
VALENCE
Entered: Mon Jan 6 13:22:31 NFT 1997

Operating systems: Windows.
Application fields: Biology, Chemistry.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: Calculates bond valences from bond lengths and vice
References: mailto:idbrown@mcmaster.ca
VCT
Entered: Mon Jan 6 13:22:31 NFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Description: Variable count time data colection for Rietveld refinment
References: ftp://ftp.minerals.csiro.au/pub/xtallography/sr5
VEC
Entered: Wed Nov 25 8:56:03 NFT 1998

Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Shareware
Application fields: Structure feature prediction.
Bibliography: Elements of Inorganic Structural Chemistry E.Parthé (1996) K. Sutter Parthé Pub.
Description: Makes predictions for the most probable structural features of valence compounds (Zintl phases). For a given chemical formula crystal chemical, parameters are calculated which are used to predict the average number of homonuclear bonds. Assuming that a structure with an anionic or neutral tetrahedron complex exists, these parameters serve also to select the probable base tetrahedra with which the complex can be constructed. On the screen are shown schematic drawings of the selected base tetrahedra.
References: http://www.univie.ac.at/Mineralogie/parthe2.htm
VMD
Entered: Mon Oct 19 8:49:56 DFT 1998

Operating systems: HPUX, Irix, AIX, Solaris, OSF1, Linux.
Type: Source, Binary.
Distribution: Free
Application fields: Biology.
Description: Molecular visualization and analysis program.Component of MDScope. It provides a wide variety of methods for rendering and coloring molecules and can be used to animate and analyze the trajectory of a molecular dynamics simulation.
References: http://www.ks.uiuc.edu:1250/Research/vmd/
VOLCAL
Entered: Mon Jan 6 13:23:51 NFT 1997

Operating systems: Windows, Unix, VMS, .
Type: Source.
Application fields: Structure determination, Materials Science, Chemistry, Minerals.
Description: calculation of polyhedron volume
References: /sincris-top/logiciel/prg-volcal.html
VRML Crystal Packing Visualization
Entered: Mon Jan 6 13:23:51 NFT 1997

Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching, Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language: Crystal
References: UBC Protein Crystallography
VRML ILL
Entered: Mon Jan 6 13:32:30 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: VRML demos at ILL, France
References: ILL's Diffraction Group home page
VRML ILL Visualization
Entered: Mon Jan 6 13:24:01 NFT 1997

Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching, Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language: ILL,
References: ILL's Diffraction Group home page
VRML Imperial College Visualization
Entered: Mon Jan 6 13:24:02 NFT 1997

Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching, Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language: Imperial
References: VRML
VRML Le Mans
Entered: Mon Jan 6 13:32:30 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: VRML demos at Le Mans, France
References: A Crystallographer's Guide to Internet Tools and Resources - TITLE
VRML Le Mans
Entered: Mon Jan 6 13:24:07 NFT 1997

Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching, Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language: Le Mans
References: STRUVIR
VRML Queensland
Entered: Mon Jan 6 13:32:32 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: VRML demos at University of Queensland, Australia
References: VRML 2.0: Cover page
VRML University of Queensland
Entered: Mon Jan 6 13:24:19 NFT 1997

Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching, Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language:University of
References: VRML 2.0: Cover page
VRML guide
Entered: Fri Sep 19 8:28:00 DFT 1997

Operating systems: Unix, Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Reference guide about VRML and software using this language from the "Guide to Internet Tools and Resources" established by the IUCr
References: /iucr-top/index.html
Valmap
Entered: Mon Sep 22 8:54:35 DFT 1997

Operating systems: Windows, .
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Chemistry, Graphics, visualization, virtual reality, Minerals, Materials Science.
Bibliography: Brown, I.D. Acta Cryst. B48, 553-572. Walterson, K. Acta Cryst. A34, 901-905.
Description: A program for calculations and visualizations of contour maps of Bond Valence Sum. Version 2.1
References: mailto://jplatas@ull.es
Vector NTI
Entered: Mon Jan 6 13:22:31 NFT 1997

Operating systems: Unix, Windows.
Distribution: Free academic
Application fields: Biology, Chemistry, Structure determination.
Description: viewer which helps applications within WWW
References: InforMax, Inc.
VisualBLAST
Entered: Mon Sep 22 15:52:54 DFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: To facilitate and accelerate sequence analysis, we present, for the first time, two easy-to-use programs designed for interactive analysis of full BLAST and FASTA output files containing protein sequence alignments. The programs, Visual BLAST and Visual FASTA, run under Microsoft Windows 95 or NT systems. They are based on the same intuitive graphical user interface (GUI) with extensive viewing, searching, editing, printing and multithreading capabilities. These programs improve the browsing of BLAST/FASTA results by offering a more convenient presentation of these results. They also implement on a computer several analytical tools which automate a manual methodology used for detailed analysis of BLAST and FASTA outputs. These tools include a pairwise sequence alignment viewer, a Hydrophobic Cluster Analysis plot alignment viewer and a tool displaying a graphical map of all database sequences aligned with the query sequence. In addition, Visual Blast includes tools for multiple sequence alignment analysis (with an amino acid patterns search engine), and Visual FASTA provides a GUI to the FASTA program.
References: /~durand/HtmlDoc/software/softmain.html
VisualFASTA
Entered: Mon Sep 22 15:53:42 DFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: To facilitate and accelerate sequence analysis, we present, for the first time, two easy-to-use programs designed for interactive analysis of full BLAST and FASTA output files containing protein sequence alignments. The programs, Visual BLAST and Visual FASTA, run under Microsoft Windows 95 or NT systems. They are based on the same intuitive graphical user interface (GUI) with extensive viewing, searching, editing, printing and multithreading capabilities. These programs improve the browsing of BLAST/FASTA results by offering a more convenient presentation of these results. They also implement on a computer several analytical tools which automate a manual methodology used for detailed analysis of BLAST and FASTA outputs. These tools include a pairwise sequence alignment viewer, a Hydrophobic Cluster Analysis plot alignment viewer and a tool displaying a graphical map of all database sequences aligned with the query sequence. In addition, Visual Blast includes tools for multiple sequence alignment analysis (with an amino acid patterns search engine), and Visual FASTA provides a GUI to the FASTA program.
References: /~durand/HtmlDoc/software/softmain.html
Voxel
Entered: Mon Jan 6 13:39:20 NFT 1997

Operating systems: Unix.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: Volumic representation of a series of slices
References: /sincris-top/logiciel/prg-voxel.html
WATNCS
Entered: Mon Nov 3 9:29:48 NFT 1997

Operating systems: Irix, OSF1.
Distribution: Free
Application fields: Biology.
Description: In protein crystallographic refinement, it is quite important to avoid false water molecules instroducing noise in the electron density map. In the case that Non-crystallographic symmetry exists in the crystals, many water molecules which binds to the protein should also follow NCS as their host proteins. The WATNCS program can pick those which follow operations from all the water candidates calculated from difference fourier maps.
References: http://gamma.mbb.ki.se/~guoguang/watncs.html
WHAT IF
Entered: Mon Jan 6 13:24:19 NFT 1997

Operating systems: .
Application fields: Biology.
Description: macromolecular modelling program by Gert Vriend
References: WHAT IF
WULFF
Entered: Mon May 12 15:16:06 DFT 1997

Operating systems: Unix, MacOS, Windows.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Minerals.
Description: Output of program "wulff.c" (ANSI C) is a Wulff Net in HP-GL A4 format. (HP-GL A4 = Hewlett Packard Graphic Language, paper size A4, i.e. 297x210mm. Most pen-plotters understand HP-GL.)
References: http://kristall.erdw.ethz.ch/software/wulff , ftp://atb.csb.yale.edu/pub/local/rwgk/wulff/
WWW GID_sl
Entered: Wed May 13 9:58:40 DFT 1998

Operating systems: .
Type: Binary.
Languages: WWW interface (CGI).
Distribution: Free
Application fields: Characterization, Materials Science, Surface.
Description: A WWW interface to simulate dynamical x-ray diffraction from strained crystals, multilayers, and superlattices. Applicable to any coplanar and non-coplanar Bragg-case geometry including cases with grazing incidence and/or exit. The following structure profiles can be simulated: 1. Normal lattice strains da(z)/a; 2. Crystal polarizabilities x0(z), xh(z); 3. Interface roughness in multilayers (rms).
References: http://sergey.bio.aps.anl.gov/GID_sl.html
WWW TER_sl
Entered: Wed May 13 10:02:39 DFT 1998

Operating systems: .
Type: Binary.
Languages: WWW interface (CGI).
Distribution: Free
Application fields: Characterization, Materials Science, Surface.
Description: A WWW interface to calculate x-ray specular reflection from multilayers at grazing incidence. Small interface roughness can be taken into account using Nevot and Croce's method, while large rms roughness can be simulated with transition layers.
References: http://sergey.bio.aps.anl.gov/TER_sl.html
WWW TRDS_sl
Entered: Wed May 13 10:11:46 DFT 1998

Operating systems: .
Type: Binary.
Languages: WWW interface (CGI).
Distribution: Free
Application fields: Characterization, Materials Science, Surface.
Description: A WWW interface to calculate x-ray diffuse scattering at grazing incidence from multilayers with interface roughness. Supports 9 models of interface roughness including skew roughness correlations in multilayers and scattering from atomic steps. Various angular scans can be simulated as well as 2D-maps.
References: http://sergey.bio.aps.anl.gov/TRDS_sl.html
WYCKSPLIT
Entered: Tue Sep 15 9:07:52 DFT 1998

Operating systems: Unix, MacOS, Windows, VMS, .
Languages: C, Web interface.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J.A.C. (1998) 31, 645
Description: Determination of the Wyckoff positions for a group-subgroup symmetry break G > H.
References: http://lcdx00.wm.lc.ehu.es/cryst/wpsplit.html
WebCT
Entered: Mon Mar 17 11:13:20 NFT 1997

Operating systems: Unix, MacOS, Windows, VMS.
Languages: Java.
Distribution: Free
Application fields: Teaching.
Description: WebCT is a tool that facilitates the creation of sophisticated World Wide Web-based educational environments. It can be used to create entire on-line courses, or to simply publish materials that supplement existing courses.
References: http://homebrew1.cs.ubc.ca/webct/
Weber Java Applets
Entered: Wed Mar 17 9:11:47 NFT 1999

Operating systems: Unix, MacOS, Windows.
Type: Source.
Languages: Java.
Distribution: Free
Application fields: Topology, symmetry, Teaching.
Description: A collection of Java applets for crystallography : includes calculation of stereograms, Laue diagrams, Fourier transforms of periodic & quasiperiodic point sets...
References: http://www.nirim.go.jp/~weber/java.html
WinFit
Entered: Fri Mar 28 11:09:59 NFT 1997

Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Free
Application fields: Powder.
Bibliography: Materials Science Forum Vols. 228-231 (1996) pp. 183-188
Description: A package for complete profile-analysis of x-ray reflections: profile fitting, single line methods for crystallite-size and strain determinations (including Fourier Methods), multiple line Warren-Averbach analysis, reads almost any X-ray file format, writes many major formats, supports clipboard exchange of results and graphics.
References: http://www.geol.uni-erlangen.de/software/winsoft.html , ftp://www.geol.uni-erlangen.de/software/windows/winfit/winfit.zip
WinGX
Entered: Mon Jun 15 12:24:16 DFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Structure determination.
Description: Suite of programs for the solution, refinement and analysis of single crystal diffraction data for small molecules.
References: http://www.chem.gla.ac.uk/~louis/software/
WinMProf
Entered: Wed Jun 2 14:17:11 DFT 1999

Operating systems: Windows.
Type: Binary.
Languages: Fortran, C++.
Distribution: Free
Application fields: Powder.
Description: General GUI for MPROF Rietveld profile refinement program and viewing software for experimental and calculated powder diffraction patterns.
References: http://pecdc.univ-lemans.fr/WinMProf/WinMProf.htm , http://www.ccp14.ac.uk/ccp/web-mirrors/winmprof/WinMProf/WinMProf.htm
WinStruct
Entered: Mon Jan 6 13:27:38 NFT 1997

Operating systems: Windows.
Application fields: Minerals, Powder.
Description: Software for Geology and powder diffraction
References: Geosciences Erlangen
WinWinQ-Fac
Entered: Mon Jan 6 13:27:38 NFT 1997

Operating systems: Windows.
Application fields: Minerals, Powder.
Description: Software for Geology and powder diffraction
References: Geosciences Erlangen
Wotsit's Format
Entered: Fri Jan 10 9:16:50 NFT 1997

Operating systems: Unix, VMS, MacOS, .
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: This page holds a collection of file formats covering a
References: Wotsit's File Format Collection
Wwwtable
Entered: Mon Jan 6 13:35:19 NFT 1997

Operating systems: .
Type: Source.
Languages: Perl.
Distribution: Free
Application fields: .
Description: A perl script that turns simple text specifications
References: wwwtable
X-PLOR
Entered: Thu Jul 9 9:40:10 DFT 1998

Operating systems: Unix.
Distribution: Commercial
Application fields: Biology.
Bibliography: http://www.NMR.EMBL-Heidelberg.DE/nilges/XplorPrimer/
Description: Simulated annealing refinement. The new release, X-PLOR 98.0. offers substantial new capabilities for both X-ray crystallographic and NMR Structure refinement including: -Maximum Likelihood methods for X-ray Structure Refinement -Optimized Torsion Angle Dynamic (TAD) Methods -Validated scripts for TAD with NMR distance restraints -Ambiguous Restraints for Iterative Assignment (ARIA) technology -Novel technology for NOE refinement.
References: http://www.msi.com/
X-PLOR GUI
Entered: Mon Jan 6 13:27:42 NFT 1997

Operating systems: Unix.
Application fields: Biology, Biology.
Description: Graphic User Interface. Allow editing, submission and
References: UBC Protein Crystallography
X-PLOR Hetero compounds library
Entered: Wed Apr 22 11:12:27 DFT 1998

Operating systems: Unix.
Type: Source.
Distribution: Free
Application fields: Biology.
Description: X-PLOR topology and parameter files for hetero compounds. The entries were generated automatically with the XPLO2D program from the hetero.pdb collection from Uppsala.
References: http://atb.csb.yale.edu/hetero/
X-Ray Diffraction Simulator
Entered: Tue Jan 7 11:12:13 NFT 1997

Operating systems: MacOS, Windows.
Application fields: Minerals, Powder, Graphics, visualization, virtual reality, Chemistry.
Description: Provides a graphical user
References: Marc De Graef
X-Ray interaction with matter
Entered: Wed Jul 9 17:41:41 DFT 1997

Operating systems: Unix, MacOS, Windows, VMS, .
Type: Binary.
Languages: HTML form.
Distribution: Free
Application fields: Diffraction, Materials Science, Scattering, Surface.
Description: A number of X-rRay calculations through a Web form. For instance: X-ray reflectivity, X-ray transmission ...
References: http://www-cxro.lbl.gov/optical_constants/
X0h
Entered: Tue Nov 18 9:35:01 NFT 1997

Operating systems: Unix, MacOS, Windows, .
Type: Binary.
Languages: HTML.
Distribution: Free
Application fields: Diffraction.
Bibliography: Sov. Phys. Crystallogr.,v.36 (1991) p.478-481
Description: Web interface to compute crystal susceptibilities for medium-energy x-rays (0.1A - 10A) for some crystals. Also provides the Bragg peak halfwidth, extinction and absorption lengths.Uses International Tables for f' and f" and interpolates them for intermediate wavelengths with the help of algorithm published in [1]. Results must be treated with care in a close vicinity of absorption edges.
References: http://sergey.bio.aps.anl.gov/x0h.html
XABS2
Entered: Mon Jan 6 13:27:41 NFT 1997

Operating systems: .
Application fields: Structure determination.
Description: Empirical absorption correction program from Davis
References: ftp://xena.llnl.gov/ftp
XAct
Entered: Fri Jun 11 16:55:01 DFT 1999

Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Crystal growth.
Description: application that can be used to construct, maintain, and record the results of many crystallisation experiments. Through an extensive object-oriented data structure, the program supports multiple users each with many crystallisation experiments organised in a hierarchical fashion.
References: http://zombie.imsb.au.dk/xact/
XCAD4
Entered: Tue Apr 22 16:07:17 DFT 1997

Application fields: Structure determination.
Description: Lp-correction of ENRAF-NONIUS CAD4-diffractometer data
References: http://ax1503.chemie.uni-marburg.de/demo/xcad4.htm
XFIT
Entered: Tue Mar 31 8:33:53 DFT 1998

Operating systems: Windows.
Distribution: Free
Application fields: Chemistry.
Bibliography: http://www.dl.ac.uk/CCP/CCP14/tutorial/xfit-95/xfit.htm
Description: Peak fitting program by Alan Coelho and Bob Cheary. This uses a fundamental parameters approach and once you input the XRD diffractometer parameters and geometry and go up the learning curv
References: ftp://ftp.minerals.csiro.au/pub/xtallography/xfit/ , http://www.dl.ac.uk/CCP/CCP14/tutorial/xfit-95/getxfit.htm
XITE
Entered: Fri Mar 7 20:01:15 NFT 1997

Operating systems: Unix.
Type: Source.
Languages: C.
Application fields: Graphics, visualization, virtual reality.
Description: X-based Image processing Tools and Environment
References: XITE, Department of Informatics, University of Oslo
XLAT
Entered: Tue Mar 31 8:38:33 DFT 1998

Operating systems: Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Bibliography: B.Rupp, Scripta Metallurgica 22, 1 (1988)
Description: Least Squares (LSQ) program for the precise refinement of cell constants. Limited to the more frequent cases of higher symmetry, ie. cubic, tetragonal, hexagonal and orthorhombic unit cells.
References: ftp://www-structure.llnl.gov/pcxlat/ , http://www.dl.ac.uk/CCP/CCP14/mirror/mirror.htm
XMol
Entered: Mon Jan 6 13:27:41 NFT 1997

Operating systems: Unix.
Application fields: Biology, Graphics, visualization, virtual reality.
Description: Molecule viewer and format converter
References: MSCI XMol User Guide
XND
Entered: Tue Mar 31 15:30:56 DFT 1998

Operating systems: Unix, HPUX, AIX, Solaris.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Powder.
Description: Rietveld Refinement Program for Real Time Powder Diffraction Patterns
References: http://rx-crg1.polycnrs-gre.fr/public/xnd/xnd.html
XPLOT
Entered: Mon Jan 6 13:27:43 NFT 1997

Operating systems: Windows.
Distribution: Commercial
Application fields: Minerals, Powder, Chemistry, Structure determination.
Description: Manipulation of XRD scan data. Includes locating peaks,
References: Mineralogy Product 1 Data Sheet
XPMA
Entered: Fri May 2 14:49:44 DFT 1997

Operating systems: HPUX, Irix, AIX, Solaris, Windows, Linux, .
Distribution: Free
Application fields: Chemistry.
Bibliography: http://www.rzuser.uni-heidelberg.de/~v54/xpm.html
Description: Graphical program for the manipulation of small structures up to 1999 atoms.
References: /sincris-top/logiciel/xpma
XPowder
Entered: Mon Oct 13 9:39:30 DFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder.
Description: This program can collect data from diffractometer (from any kind of diffractometer), this software includes some analysis tools.
References: http://www.ugr.es/~jdmartin/
XR-shape
Entered: Mon May 4 14:51:51 DFT 1998

Operating systems: Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Subprogram of XR95 compiled for separate release. It allows you to draw the habit of a crystal after giving the indices of the planes (hkl) and their distances from the origin. T
References: http://www.nirim.go.jp/~weber/shape.html
XR95
Entered: Mon Jan 6 13:28:50 NFT 1997

Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: Simulation of diffraction patterns for various X-ray techniques.
References: Steffen Weber
XRAYACS
Entered: Mon Mar 30 8:21:27 DFT 1998

Operating systems: Unix, Windows, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Bibliography: http://members.tripod.com/~chandrasekaran/
Description: LP corrections for single crystal X-ray data from CAD4 for SHELX set of programs. Also empirical absorption corrections (on F or F^2) using (upto 100 sets of) psi data! or similar to DIFABS (references are given in the program). Other minor programs are available.
References: http://members.tripod.com/~chandrasekaran/xrayacs.txt
XRAYSCAN
Entered: Tue May 25 12:14:14 DFT 1999

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Powder.
Bibliography: J.S. Hwang,C. Tien, Chinese Journal of Physics, 1996, Vol.34, No.1, pp.47-57)
Description: Indexing program considering dense spurious peaks in an optimization method
References: http://phyhp.phy.ncku.edu.tw/~hjs/hjseng.html , http://www.ccp14.ac.uk/ccp/web-mirrors/xrayscan-indexing/~hjs/hjseng.html
XRDA
Entered: Thu Jun 4 7:40:35 DFT 1998

Operating systems: Windows.
Languages: C++.
Distribution: Shareware
Application fields: Diffraction.
Bibliography: J. Appl. Cryst. 31, 109-110 (1998)
Description: XRDA 3.1 is meant to accomplish the complete handling and analysis of X-ray diffraction data, recorded in either the energy-dispersive or angle-dispersive mode. The analysis per se is done following six major steps: (1) peak profile fittings using preset common profile functions or user-defined profile functions (2) organization of X-ray diffraction lines under different groups (phases) if a pattern is one of a multi-phase sample (3) assignment of Miller indices to the fitted lines (5) definition of the Bravais lattice and the atomic positions for each phase as required (6) lattice parameter fitting and diffraction intensity calculation.
References: http://www.physics.uottawa.ca/~lpsd/xrda/xrda.htm
XRDCALC
Entered: Fri May 15 10:09:19 DFT 1998

Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Minerals.
Description: Powder diffraction utility for converting and plotting powder diffraction data. Calculates d-spacings and two-theta and plots two-theta or d-spacing vs intensity stick plots and peak profiles. .
References: http://geologyone.com/xrdwww.htm
XRS
Entered: Mon Sep 28 11:15:12 DFT 1998

Operating systems: Unix, Windows, Linux.
Type: Source, Binary.
Distribution: Free
Application fields: Minerals.
Description: X-ray Rietveld System collection of programs for crystal structural analysis with powder diffraction data. It provides routines at all levels of the analysis - examples are Fourier transforms and least-squares refinements, and also programs to aid in the interpretation and publication of the refined results.
References: http://www.kristall.ethz.ch/LFK/software/xrs/
XRSV
Entered: Fri Mar 7 20:02:13 NFT 1997

Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Structure determination, Minerals, Graphics, visualization, virtual reality.
Bibliography: http://www.iucr.ac.uk/journals/jac
Description: a program for displaying structure on a PC-AT. J. appl. Cryst.
References: Steffen Weber , ftp://ftp.nirim.go.jp/pub/education/dos/structure/
XRayView
Entered: Mon Jan 6 13:28:24 NFT 1997

Operating systems: .
Distribution: Free
Description: Teaching Aid for X-ray Crystallography
References: XRayView
XTAL4POV
Entered: Tue Jan 7 11:19:31 NFT 1997

Operating systems: Windows.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Structure determination, Graphics, visualization, virtual reality.
Description: Crystal shapes
References: /sincris-top/logiciel/prg-xtal4pov.html
XYLEM
Entered: Mon Jan 6 13:30:36 NFT 1997

Operating systems: Unix.
Application fields: Biology.
Description: Package of tools to enable to identify, extract and
References: BIRCH HOME PAGE
Xlmctep
Entered: Mon Jan 6 13:27:41 NFT 1997

Operating systems: Unix.
Type: Source.
Distribution: Free
Application fields: Structure determination, Materials Science, Chemistry.
Description: Graphic representation of small crystallographic structures
References: /sincris-top/logiciel/prg-xmlmctep.html
XmMol
Entered: Mon Jan 19 11:25:29 NFT 1998

Operating systems: HPUX, Irix, AIX, Solaris, OSF1, Linux.
Type: Source.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality.
Description: XmMol is a desktop macromolecular visualization and modeling tool designed to be easy to use, configure and enhance. Includes: interactive graphics of macromolecules, strong ability to be interfaced with external programs, some modelling tools and more.
References: http://duc.urbb.jussieu.fr/XmMol.html
Xraydif1
Entered: Mon Jan 6 13:28:24 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Description: Powder diffraction simulation
References: ftp://ftp.minerals.csiro.au/pub/xtallography/xraydif
Xtal
Entered: Mon Jan 6 13:28:58 NFT 1997

Operating systems: Unix, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Commercial
Application fields: Structure determination.
Description: Version 3.4 Package for structure resolution.
References: Xtal System Information
Xtal-3D
Entered: Mon Jan 6 13:30:36 NFT 1997

Operating systems: Irix, Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: 3D crystal structures in VRML
References: ftp://ftp.ill.fr/pub/dif/xtal-3d , ILL's Diffraction Group home page
XtalView
Entered: Mon Jan 12 18:54:01 NFT 1998

Operating systems: Irix, Linux.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality, Modelling, Structure determination.
Description: Package for fitting electron density maps and solving structures by MIR and MAD.
References: http://www.scripps.edu/pub/dem-web/toc.html
Xtal_GX
Entered: Sat Feb 20 11:58:14 NFT 1999

Operating systems: Unix.
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Xtal_GX consists of a subset of the Xtal 3.4 programs necessary for reading and writing CIFs, preparing publication quality postscript or HPGL figures of molecules and cells, and interactively displaying and manipulating the structural geometry. Extensive documentation is also available in postscript format.
References: http://www.crystal.uwa.edu.au/xtal/gx3.6/info.html , ftp://ftp.unige.ch/pub/soft/crystal/xtal , ftp://ftp.crystal.uwa.edu.au
Xtaldraw
Entered: Mon Jan 6 13:30:22 NFT 1997

Operating systems: Windows.
Application fields: Graphics, visualization, virtual reality, Structure determination, Materials Science, Chemistry.
Description: Interactive computer graphics program that displays
References: XTALDRAW Site
ZDS
Entered: Mon Jan 6 13:30:45 NFT 1997

Application fields: Minerals, Powder, Structure determination.
Description: system for powder diffraction data
References: http://www.savba.sk/sav/cryst/zds.html , http://krystal.karlov.mff.cuni.cz/xray/zds/zdscore.htm
ZORTEP
Entered: Mon Jan 6 13:31:01 NFT 1997

Operating systems: Windows, Irix.
Distribution: Free
Application fields: Chemistry, Structure determination.
Description: Graphical program for the manipulation of small structures.
References: /sincris-top/logiciel/xpma
Zldb
Entered: Mon Jan 6 13:30:49 NFT 1997

Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: system data organization, GUI for data, and uniform interface framework
References: JZ Home Page
benchFFT
Entered: Wed Nov 26 11:11:24 NFT 1997

Operating systems: Unix, VMS, .
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Mathematics.
Description: Benchmark of a large number of publicly-available FFT implementations, both in C and in Fortran, and measures their performance and accuracy over a wide range of transform sizes.
References: http://theory.lcs.mit.edu/~benchfft/
chi90s
Entered: Wed Jun 4 9:58:26 DFT 1997

Operating systems: Unix, .
Type: Source.
Distribution: Free
Application fields: Instrumentation, Structure determination.
Description: Little utility program to scan a CAD4 data file for reflections which are suitable for making psi scan data for an absorption correction. The new twist is that if a reflection passes some preliminary criteria (on theta and net intensity), but the chi value is too low, the program then calculates the chi values for the non-Friedel pair symmetry equivalents for that reflection.
References: ftp://laue.chem.ncsu.edu/pub/X-ray/chi90s/
crystana
Entered: Mon Mar 22 11:52:02 NFT 1999

Type: Source.
Languages: Java.
Distribution: Free
Application fields: Characterization.
Description: Liebau classification of silicates,ring statistics for tetrahedral networks, interactive graphical display
References: http://www.is.informatik.uni-kiel.de/~hjk/crystana.html
csdshl
Entered: Fri Dec 18 19:38:04 NFT 1998

Operating systems: Unix, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Databases.
Bibliography: J. Appl. Cryst. (1992) 25, 663.
Description: A utility program for converting Cambridge Structural Database atom coordinate files to SHELX format.
References: ftp://cic.chem.wisc.edu/csdshl
i3D
Entered: Tue Jan 7 11:19:37 NFT 1997

Operating systems: .
Application fields: Graphics, visualization, virtual reality.
Description: A VRML Browser for Engineering
References: Latest about i3D
lsqplane
Entered: Thu Mar 20 13:21:10 NFT 1997

Operating systems: Unix, Windows, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology, Chemistry, Graphics, visualization, virtual reality, Modelling.
Description: Notes and subroutine for least square plane calculation
References: http://bonsai.lif.icnet.uk/bmm/people/suhail/plane.html
pdb-lib.pl
Entered: Mon Nov 24 9:25:59 NFT 1997

Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source.
Languages: Perl.
Distribution: Free
Application fields: Biology.
Description: Perl library for reading and writing PDB format coordinate files. The PdbRead subroutine is hacked/translated from the CCP4 fortran library PDBREAD (in RWBROOK.F). It's useful for writing perl jiffies.
References: http://www.biochem.usyd.edu.au/~charlieb/tools.html
resources for developers
Entered: Wed Oct 14 15:48:35 DFT 1998

Operating systems: Unix, MacOS, Windows.
Type: Source.
Distribution: Free
Application fields: Mathematics, computing.
Description: Collaborative computational project: list of resources, compilers... for developpers.
References: http://www.ccp14.ac.uk/recomm/index.html
xop
Entered: Tue Jan 20 8:43:10 NFT 1998

Operating systems: Unix, HPUX, Irix, AIX, Solaris, Windows, Linux.
Type: Binary.
Languages: Fortran, idl.
Distribution: Free
Application fields: Diffraction, Graphics, visualization, virtual reality, Scattering.
Bibliography: M. Sanchez del Rio and R. J. Dejus. SPIE proceedings vol. 3152, 1997.
Description: XOP is a widget based interface which drives different programs that calculates the synchrotron radiation source spectra (bending magnet, wigglers and undulators) and the reflection and transmission characteristics of optical elements as: mirror, filters, flat crystals, bent perfect crystals, and multilayers. It also contains programs for multi-purpose data analysis and visualization. It runs under most Unix machines and Windows 95 and NT.
References: http://www.esrf.fr/computing/expg/subgroups/theory/idl/xop/xop.html


New search
Return to software section
Help

F. M 22/10/96


Please send your comments and your suggestions to Yves Epelboin,epelboin@lmcp.jussieu.fr

This service is made available through a grant from CNRSand Ministère de l'Education Nationale