Jussi Lehtola wrote:
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...
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
--
========================================
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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