[gmx-users] protein in a crystal

[Anton Feenstra]

Daan van Aalten wrote:

> Hi Anton
> 
> This is true, but consider the alternative - simulating the unit cell
> rather than the asymmetric unit could allow significant conformational
> differences between molecules that (on average!) have *exactly* the same
> conformation in the crystal.
> I also wouldn;t know what the best approach would be to the asymmetric
> unit/unit cell size as pressure coupling could easily screw up the
> crystal packing.

True as well. From what I've heard from people who have actually tried it, 
results can be widely varying - I'm not sure either of the best approach...


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| 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)    |
|_____________|_______________________________________________________|