[gmx-users] density vs time

[Justin A. Lemkul]

Justin A. Lemkul wrote:
> 
> 
> 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.
> 

Edit: g_energy prints density, provided it is contained within the .edr file. 
In your case, it will not be.

-Justin

-- 
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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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