[gmx-users] protein in a crystal
feenstra at few.vu.nl
Tue Nov 30 17:22:29 CET 2004
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...
| | |
| _ _ ___,| 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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