AMBER Archive (2008)

Subject: Re: AMBER: Gradual releasing of position restraints

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Wed Nov 26 2008 - 11:00:41 CST

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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