Re: [AMBER] Heating the system from 100K to 300K

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Sun, 9 Jan 2011 09:47:56 -0800

> I am just confused that the procedure followed here is of the first kind or
> second kind i.e. step-wise fashion or aggressive approach.

Unless you tie temp0 to a time restraint, it is the aggressive
approach. Or to lessen the aggression you could put a small
cartesian restraint on the solute coordinates, allowing the
waters to warm rapidly and thus more effectively disorder
their initial periodicity. Then you gradually relax the cartesian
restraint. With either approach, the solute is allowed to warm
gradually and thus doesn't become disordered.


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Received on Sun Jan 09 2011 - 10:00:03 PST
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