Re: Density during equilibration (sander)

From: Carlos Simmerling <>
Date: Tue 17 Sep 2002 21:44:13 -0400

this doesn't make any sense to me, how can the density
change with the volume and mass fixed?
maybe when you restarted you didn't read in the
new box coordinates when you restarted?

> first, i make a long equilibration run with NTP=1 (and NTB=2),
> for which the pressure is 1 and the density reaches efficiently quite well
> 1.
> but when starting the production part,
> if i switch to constant volume, the density decreases again to around
> so, i need to keep constant pressure during the production part.
Received on Tue Sep 17 2002 - 18:44:13 PDT
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