On Tue, Nov 25, 2008, Dmitri Nilov wrote:
> So I suppose that problem could be partially resolved by gradual releasing
> of position restraints.
> I want to release restraints in several steps, for example:
> step1: 50ps, 2.0 kcal/mol-A2 position restraints on protein.
> step2: 50ps, 0.5 kcal/mol-A2 position restraints on protein.
> step3: 50ps, 0.1 kcal/mol-A2 position restraints on protein.
> step4: equilibration without restraints.
What you propose makes sense to me, and is close to what I would commonly do.
Bear in mind that there is no single "right" to do this sort of thing.
...good luck...dac
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Received on Fri Dec 05 2008 - 16:52:18 PST
