[gmx-developers] Question: Crystal symmetry support?

[Shirts, Michael (mrs5pt)]

> ? Unit cell detection from a pdb file works fine. What do you want to add?

Being able to build small molecule crystals with a given symmetry, or being
able to impose a different crystallographic symmetry on a protein, for
example.

Beyond that - perhaps I don't know well enough! I'll play around and see how
easy it is to actually get the crystal symmetry working, and if it's
actually doing what I'm imaginging it's doing.

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