[gmx-users] Check V for NVT‏

[Justin A. Lemkul]

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.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 <mailto: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 <mailto: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 <mailto:jussi.lehtola at helsinki.fi>
> ------------------------------------------------------
> -- 
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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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