[gmx-developers] Question: Crystal symmetry support?

Berk Hess hess at kth.se
Fri Mar 9 16:03:12 CET 2012

On 03/09/2012 02:58 PM, Shirts, Michael (mrs5pt) wrote:
> Just wondering -- is there anyone out there looking at support for
> simulating with protein crystal symmetry?  Is it in there already, and I
> haven't noticed?
There are almost no crystal symmetries you can simulate, if I understood 
correctly what you mean.
For energy minimization you can use symmetries, but any fluctuations 
should not be symmetric.


> Best,
> ~~~~~~~~~~~~
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434)-243-1821

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