[gmx-users] Re: pressure of the liquid in NPT and NVT

Tsjerk Wassenaar tsjerkw at gmail.com
Wed Nov 3 15:14:10 CET 2010

Hi :)

I suspect the volume fluctuations are not symmetric around the
idealized volume at 1 bar. I think that would mean that the average
volume does not correspond to the idealized volume, as you assumed.



On Wed, Nov 3, 2010 at 12:19 AM, Dallas Warren <Dallas.Warren at monash.edu> wrote:
> What is the volume fluctuation like just prior to the end of the
> previous run (NPT) that is used as the starting point for the NVT run?
> Catch ya,
> Dr. Dallas Warren
> Medicinal Chemistry and Drug Action
> Monash Institute of Pharmaceutical Sciences, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at monash.edu
> +61 3 9903 9304
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Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands

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