AMBER: constant pressure equillibration

From: simon whitehead <>
Date: Fri, 23 Jun 2006 10:17:35 +0100

Dear Amber users,

I am attempting to equilibrate my system (periodic with TIP3P waters)
prior to running constant volume MD. However leap shows that the density
of the water is 0.85 g/cc. Therefore is it ok to, first run a period of
equilibration with constant volume then switch on constant pressure when
it is at temperature to bring the density to one then run the constant
vol MD?

Many thanks


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Received on Sun Jun 25 2006 - 06:07:19 PDT
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