[gmx-users] Molecular volume from trajectory

rajat desikan rajatdesikan at gmail.com
Tue Feb 4 12:16:16 CET 2014

g_sas may be what you are looking for.


On Tue, Feb 4, 2014 at 4:22 PM, Андрей Гончар <gontchar at gmail.com> wrote:

> Hi all
> Is there a tool to calculate molecular volume for a whole MD trajectory?
> I.e. I'd like to see how does the molecule changes its volume during MD.
> I know that there are many external tools for this purpose, but maybe I'm
> wrong and GROMACS already has something for that?
> Thanks in advance
> --
> Andrew Gonchar
> Андрей Гончар
> --
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Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore

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