I'm looking for software, that can do the same as a Polymorph Module of Accelrys Materials Studio (http://accelrys.com/products/datasheets/polymorph-predictor.pdf) does; predict potential polymorphs (crystalline structures) of a given compound directly from the molecular structure. Any suggestions of software, providing systematic search, based on empirical force-fields or QM, are highly appreciated.
The best software for your problem depends on what types of system you want to study. It sounds like you want to be working on molecular crysatlline systems, in which case I would not suggest the USPEX or Pickard and Needs approach that are mentioned above.
Look at software that is written specifically to deal with molecular crystals. A few to look at are: UPACK (Bouke van Eijck), CrystalPredictor (Pantelides and Adjiman, Imperial College London), MOLPAK (Ammon) and CRYSCA (Schmidt). There is also the GRACE software (Neumann), which is commercial and I don't know the cost. Look at what has been used in the blind tests of crystal structure prediction and you'll get a feel for what has been successful for molecular crystals. See, for example:
Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test.
D. A. Bardwell et al, Acta Crystallogr.,Sect.B:Struct.Sci., B67, 535-551, 2011 DOI: 10.1107/S0108768111042868
Dear colleagues, thank you very much for your detailed answers, and especially for references. All of that is very useful.
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