AMBER Archive (2006)

Subject: AMBER: constant pressure equillibration

From: simon whitehead (sjw084_at_bham.ac.uk)
Date: Fri Jun 23 2006 - 04:17:35 CDT

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

Simon

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