[gmx-users] Check V for NVT‏

Jussi Lehtola jussi.lehtola at helsinki.fi
Sat Aug 14 00:29:56 CEST 2010

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

More information about the gromacs.org_gmx-users mailing list