Re: [AMBER] simulation of protein

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Fri, 4 Jun 2010 11:43:09 -0700

> 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).


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Received on Fri Jun 04 2010 - 12:00:04 PDT
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