[gmx-users] Molecular volume from trajectory

Erik Marklund erik.marklund at chem.ox.ac.uk
Tue Feb 4 12:15:06 CET 2014


g_sas is the tool for you.

Kind regards,

Erik Marklund, PhD
Postdoctoral Research Associate

Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road

On 4 Feb 2014, at 10:52, 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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