[gmx-developers] Any interest in a g(x, y.z) functionality for g_rdf?

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Fri Mar 11 17:22:17 CET 2011

Hi, all-

Is there any interest in a g(x,y.z) functionality for g_rdf?  For many
molecules, the liquid structure can be more complicated, and the ability to
visualize it in three dimensions could be useful.  We're looking at this in
my lab, and were thinking about just writing an easier postprocessing
script, but if there is more demand for it, we can implement it in Gromacs
as well.

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

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