[gmx-users] Molecular volume from trajectory
gontchar at gmail.com
Tue Feb 4 12:25:59 CET 2014
Thanks, sure I'll try it
2014-02-04 ABEL Stephane 175950 <Stephane.ABEL at cea.fr>:
> 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:
> 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
> CACFSCuZft7-456vFxZiVfv3Wh5wwrAqOLyG3UuhheRHkMbV38Q at mail.gmail.com>
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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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