[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 21:31:12 CET 2011
g_spatial looks like it has the correct capabilities - though a big of a
pain - it really should be set up so that the alignment can be done more
automatically. Sorry for not looking more carefully!
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
> From: "chris.neale at utoronto.ca" <chris.neale at utoronto.ca>
> Reply-To: Discussion list for GROMACS development <gmx-developers at gromacs.org>
> Date: Fri, 11 Mar 2011 12:59:46 -0500
> To: "gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
> Subject: Re: [gmx-developers] Any interest in a g(x, y.z) functionality for
> 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.
>> Michael Shirts
>> Assistant Professor
>> Department of Chemical Engineering
>> University of Virginia
>> michael.shirts at virginia.edu
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>> gmx-developers at gromacs.org
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