[sdpd] Espoir 3.5 release coming soon

[Armel Le Bail <armel...@fluo.univ-lemans.fr>]

Some questions before the next Espoir release (in 10 days,
theoretically) with a new GUI for Windows 95/98/NT.

The possibility to cope with torsion angles was inserted
in the program.

An important point is : when to add this in the Monte Carlo 
series of events and how many times... Currently, Espoir makes
either a global translation or a global rotation with a ratio of these
events definable by the user. Now, should a rotation along a rotatable
bond occur before every global rotation or translation, or should
it occur as a third event type or etc ?? I don't know really. And
time for testing will be short. 

Anyway, after some tests, I believe that nothing will replace
a perfect starting molecule. Espoir goes more directly to the
solution with the perfect model than with a distorted one and
torsion angles to find. That is just logical.

Any suggestion ?

The program will still be under GNU Public Licence
(open source code) and fully free for academic users.

Best,

Armel Le Bail
http://www.cristal.org/

PS : In the list of other new functionalities :
- molecule connectivity analysis, automatic location of possible
    torsion angles,
- large number of new output files for structure drawing :
       .xyz for RASMOL or CHIME or WINMOL entry showing
         animation of the accepted Monte Carlo events (we are trying
         to include RASMOL inside ESPOIR, not sure to succeed)
       .dat for STRUPLO (already included inside)
       .wrl for a VRML visualizer
   stru.imp with distance calculations
       .hgl   the Fo/Fc in HPGL graphic format
   stru.hgl   the STRUVIR/STRUPLO drawing in HPGL graphic format
   stru.ps            ""         ""                        ""     in Postscript format
- drawing of the regenerated profile (observed, calculated and difference)