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

Berk Hess hess at cbr.su.se
Fri Mar 11 17:39:53 CET 2011


Sound interesting, but I don't understand what x, y and z would mean.
Are those linked to the reference molecule coordinate frame?

g_densmap does that in 2D, in which case you can still visualize things
easily. But I can see 3D can be necessary in some cases.


On 03/11/2011 05:22 PM, Shirts, Michael (mrs5pt) wrote:
> 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.
> Best,
> ~~~~~~~~~~~~
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434)-243-1821

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