this has come up several times lately. make sure you equilibrate
solvent in NTP with small tautp (0.1) long enough for the volume to
stabilize. also check for any bad force field parameters.
On 5/17/10, Senthil Natesan <sen.natesan.yahoo.com> wrote:
>
>
>>Bill wrote:
>
>>I wonder if you are accidentally naming a wrong .rst file and
>>thus discarding the constant pressure phase. Or are you going
>>back to constant volume before constant pressure has shrunk
>>the box enough?
>
> Well I am really careful not to do the first mistake.
> I noticed these voids even before running the equilibration phase
> with constant pressure. After minimization steps, constant volume heating
> phase gives this problem.
>
> thanks,
>
> Senthil
>
>
>
>
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--
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Carlos L. Simmerling, Ph.D.
Professor, Department of Chemistry
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Stony Brook University E-mail: carlos.simmerling.gmail.com
Stony Brook, NY 11794-5115 Web: http://www.simmerlinglab.org
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Received on Mon May 17 2010 - 11:00:04 PDT
