[gmx-users] Check V for NVT‏

Justin A. Lemkul jalemkul at vt.edu
Sat Aug 14 00:34:29 CEST 2010

Jussi Lehtola wrote:
> 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...

Density terms are not printed during NVT, and actually, now that I look into it, 
neither are the box vectors.  If it's NVT, they're fixed.  So, in a way, if your 
.edr file has no box or density information, the NVT was correct.  You can also 
look at the output .gro file - the box vectors should be the same as the ones 
you started with.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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