[gmx-developers] Question: Crystal symmetry support?

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Fri Mar 9 16:59:26 CET 2012

> ? 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

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.

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

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