[gmx-users] protein in a crystal

[Anton Feenstra]

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.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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