[gmx-users] Molecular volume from trajectory

[ABEL Stephane 175950]

hello,

In our group, we have developed a tool called "trjVoronoi" that computes the molecular volume (i.e. Voronoi Volume) and the associated surfaces) of the whole cell and each molecular components from MD trajectories generated with GROMACS or NAMD. 

You can download it here: https://sites.google.com/a/electrostatics.fr/trjvoronoi/home

HTH 

Stéphane

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Message: 5
Date: Tue, 4 Feb 2014 14:52:59 +0400
From: ?????? ?????? <gontchar at gmail.com>
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Subject: [gmx-users] Molecular volume from trajectory
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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
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