[gmx-developers] Question: Crystal symmetry support?

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Fri Mar 9 16:11:40 CET 2012

>> 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.

Sorry for not being clearer -- I meant, simulations in which one could
actually simulate the crystal symmetric cell, such
as P 2(1)2(1)2(1) and P 2(1). This would allow actually studying the
naturally occurring crystallographic contacts, though of course if only one
symmetric cell was simulated, then the fluctuation spectrum would not be

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

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