> Shall i use irest=1 ntx=7 during equilibration too.
The warming stage is the first part of equilibration, and if you
start over again (irest=0,ntx=1) you need to warm again.
So for the constant pressure part of your equilibration,
irest=1 ntx=7 is definitely the way to go (I believe ntx=5
is equivalent).
Bill
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Received on Fri Jun 04 2010 - 12:00:04 PDT
