Rama G wrote:
Thanks guys,
Sorry, I did not find "Density" in version 4.0.7. nor Box-X, Y, Z.
Any other way out?
The very absence of these terms indicates that your volume was constant. What
purpose do you have for checking it? Do you think something went wrong? If a
simple NVT didn't work, the developers would have a pretty serious problem on
their hands ;)
-Justin
Best,
Juju
------------------------------------------------------------------------
*From:* Jussi Lehtola <jussi.leht...@helsinki.fi>
*To:* gmx-users@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" <jalem...@vt.edu <mailto:jalem...@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.leht...@helsinki.fi <mailto:jussi.leht...@helsinki.fi>, p. 191 50632
------------------------------------------------------
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.leht...@helsinki.fi <mailto:jussi.leht...@helsinki.fi>
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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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Virginia Tech
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jalemkul[at]vt.edu | (540) 231-9080
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