4.1 - Molecule location and other methods
 

Early studies
(DLS, METAPOCS, INSIGHT, MNDO, THEO)
 

Model location without energy minimization
(PATSEE, DIRDIF, grid-search, ROTSEARCH, P-RISCON, Monte Carlo, OCTOPUS, simulated annealing, genetic algorithm)
 

Crystal packing considerations
(PMC, PROMET)
 

"ab initio" prediction (cell + chemical formula)
(GASP, GULP)

Hybrid approach
(FOCUS)


METHODS
used for really unknown compounds up to 1998

 
 



 
 




 
 



SDPD ROUND ROBIN



 



 

Other new recent software
for molecule location or structure determination from  random starting models
 

Monte Carlo in FULLPROF
PowderSolve by MSI (commercial)
ENDEAVOUR (commercial/free)
ESPOIR