Re: [AMBER] Constraint minimisation before MD simulation

From: Bill Ross <>
Date: Tue, 27 Apr 2010 15:05:46 -0700 (PDT)

> Do we have to perform a constraint minimisation of the added hydrogen and
> water box molecules, and ions before an MD production run?

Backing up what Carlos said, min plus dynamics with solute
restrained is what I would recommend.
Having said that, restraints don't matter so much for min in
my opinion, because relaxation is usually marginal.


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Received on Tue Apr 27 2010 - 15:30:03 PDT
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