Justin A. Lemkul wrote:
[email protected] 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.
Edit: g_energy prints density, provided it is contained within the .edr file.
In your case, it will not be.
-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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