[gmx-users] Molecular volume from trajectory

ABEL Stephane 175950 Stephane.ABEL at cea.fr
Tue Feb 4 12:13:38 CET 2014


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




Message: 5
Date: Tue, 4 Feb 2014 14:52:59 +0400
From: ?????? ?????? <gontchar at gmail.com>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
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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