[gmx-users] protein in a crystal
feenstra at few.vu.nl
Mon Nov 29 17:58:31 CET 2004
Daan van Aalten wrote:
> Hi Raul
> The only right way to do this is to use proper space group symmetry and
> not expand to the full unit cell (assuming you are not already in P1 :-)),
> so simulate the crystallographic asymmetric unit.
> I think Bert de Groot has implemented a subset of space groups in GMX -
> perhaps he can give you some hints?
but be aware that simulating only one asymmetric unit can (will!) severely
underestimate fluctuations since all units are forced (by definition) to be
completely identical while in the real crystal they (obviously!) are not.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" (RHCP) |
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