[gmx-developers] Question: Crystal symmetry support?
hess at kth.se
Fri Mar 9 16:17:02 CET 2012
On 03/09/2012 04:11 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.
> 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
As we support general triclinic cells, any crystal can be simulated.
Simulating only one copy will almost never work, as this would
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
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