[gmx-users] density vs time

[Justin A. Lemkul]

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.

-Justin

> Thanks.
> 
> Nisha P
> 

-- 
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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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