[MMTK] Naive MC/docking query

david.evans at ulsop.ac.uk david.evans at ulsop.ac.uk
Thu Dec 9 12:08:35 CET 2004

Thank you for the reply, it gives me the confidence to get started.
I'll probably be back to bug you about technical details in future :-)
If anyone on the list has done anything similar (MC with torsional
moves, or docking) and would like to share code or experience I'd be
very grateful.



>There is all the boring basics (file I/O, energy and force
>and a lot of utility routines for manipulating molecules. You would 
>have to add the rules for modifying conformations (expressing it in 
>terms of operations such as "rotate these atoms around that axis by
>degrees") and the MC algorithm.
>Unless you need unusual force field terms, you can code all of your 
>project in Python, no need to go to the C level.
>> obviously prepared to do a fair bit of coding myself to get this
>> working, but I would appreciate any suggestions about whether MMTK
>> a good place to start for this.
>It was designed to make such projects easy, so I hope it will
>prove to be a good starting point for you!
>Konrad Hinsen
>Laboratoire Léon Brillouin, CEA Saclay,
>91191 Gif-sur-Yvette Cedex, France
>Tel.: +33-1 69 08 79 25
>Fax: +33-1 69 08 82 61
>E-Mail: hinsen at llb.saclay.cea.fr

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