[gmx-developers] Question: Crystal symmetry support?

[Shirts, Michael (mrs5pt)]

>> 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
correct.  

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