Re: [gmx-users] Check V for NVT‏

[sapna sarupria]

When you run an NVT simulation the box coordinates are not written out in
the edr file. You can try to extract the box information from your
trajectory files.

On Fri, Aug 13, 2010 at 6:42 PM, Rama G <jujurama at yahoo.com> wrote:

>
> Thanks guys,
>
> Sorry, I did not find "Density" in version 4.0.7. nor Box-X, Y, Z.
> Any other way out?
>
> Best,
>
> Juju
>
> ------------------------------
> *From:* Jussi Lehtola <jussi.lehtola at helsinki.fi>
> *To:* gmx-users at gromacs.org
> *Sent:* Fri, August 13, 2010 3:29:56 PM
>
> *Subject:* Re: [gmx-users] Check V for NVT‏
>
> On Fri, 13 Aug 2010 18:23:40 -0400
> "Justin A. Lemkul" <jalemkul at vt.edu> wrote:
> > Rama G wrote:
> > > Hi Gmx users,
> > >
> > > I am using 4.0.X version of Gromacs and doing a NVT simulation. Now
> > > I wanna check if the Volume is constant after the simulation.
> > > I tried g_energy but did not find "Volume" in the pool of the
> > > options. Can anyone help me?
> > >
> >
> > Box-X, -Y, and -Z are in the .edr file.  From these, you can
> > calculate the volume.
>
> Or, you can just tell g_energy to calculate the density - if it's
> constant then so is the volume...
> --
> ------------------------------------------------------
> Jussi Lehtola, FM, Tohtorikoulutettava
> Fysiikan laitos, Helsingin Yliopisto
> jussi.lehtola at helsinki.fi, p. 191 50632
> ------------------------------------------------------
> Mr. Jussi Lehtola, M. Sc., Doctoral Student
> Department of Physics, University of Helsinki, Finland
> jussi.lehtola at helsinki.fi
> ------------------------------------------------------
>
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-- 
Sapna Sarupria
Post-doctoral Researcher
Princeton University
New Jersey 08540
U.S.A.

Life isn't about finding yourself. Life is about creating yourself. --
George Bernard Shaw.
Dare to Dream
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