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

chris.neale at utoronto.ca chris.neale at utoronto.ca
Fri Mar 11 18:59:46 CET 2011

g_spatial does this for a single solute. A bizarre hacking of trjconv  
and trjcat with .ndx file reordering could be used to do this with  
g_spatial and a final .xtc file that is Nwat*Nframes. Not perfect, but  
can be done right now without coding if I understand your interest  


Quoting "Shirts, Michael (mrs5pt)" <mrs5pt at eservices.virginia.edu>:

> 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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