> >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.
Of course the voids would appear before equilibrating with constant
pressure - constant pressure is intended to remediate this problem.
Constant volume allows small gaps due to overlay/subtraction of water
to coalesce into more obvious voids. Constant pressure allows the box
to contract to eliminate the voids and reach density of ~1. Once density
is ok, one could go back to constant volume if desired.
It might be interesting to plot density for all your runs and see if
it fluctuates.
Bill
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Received on Mon May 17 2010 - 11:00:05 PDT
