[gmx-users] density vs time

Justin A. Lemkul jalemkul at vt.edu
Tue Mar 16 22:34:52 CET 2010

nishap.patel at utoronto.ca wrote:
> Hello,
>     I am simulating one methane molecule in 899 water molecues in the 
> box size of 3 3 3 nm (27nm^3). I would like to determine density vs 
> time. Is there a way I can do that? I am running my simulation at 
> constant Volume i.e. no pressure coupling. I tried using g_density but 
> it gives me density vs box(nm).
> Any suggestions would be useful.

g_energy stores density information, except in the case of an NVT ensemble.  If 
your box is fixed, so too is the density.


> Thanks.
> Nisha P


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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