[gmx-users] Molecular volume from trajectory

[Андрей Гончар]

Thanks, sure I'll try it


2014-02-04 ABEL Stephane 175950 <Stephane.ABEL at cea.fr>:

> 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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> 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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-- 
Andrew Gonchar
Андрей Гончар