[gmx-users] Fluctuations in NVT and NPT resulting plots

[Justin Lemkul]

On 10/21/12 6:32 AM, Shima Arasteh wrote:
> I got the plot for volume in the same way as I got plot for temperature in NVT. In this step, I just chose the volume instead of temperature after entering # g_energy -f nvt.edr.

An .edr file produced from an NVT run does not store volume, box, or density 
information.  Since all of these quantities (which are interdependent) are 
fixed, this is done for efficiency reasons.  If you have these terms present in 
your .edr file, then the run you did was not NVT.

> I expected to see a flat line for this. Isn't it expectable?
>

Theoretically, yes.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
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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