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

[Tsjerk Wassenaar]

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.

Cheers,

Tsjerk


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
> ---------------------------------
> When the only tool you own is a hammer, every problem begins to resemble
> a nail.
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>



-- 
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