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 <jujur...@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.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> 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, p. 191 50632 > ------------------------------------------------------ > Mr. Jussi Lehtola, M. Sc., Doctoral Student > Department of Physics, University of Helsinki, Finland > jussi.leht...@helsinki.fi > ------------------------------------------------------ > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- 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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