> Heating up to 100K in 20 ps using weak restraints and constant volume.
> Heating up to 300K in 80 ps using weak restraints and constant pressure.
> Equilibration in 300 ps using constant pressure.
> Production runs with constant volume.
This sounds good, but you might want to plot out values such as
energy, volume and temperature to make sure that they have leveled
off by the time your equilibration run is complete.
Bill
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Received on Sun Dec 23 2007 - 06:07:23 PST
