Re: AMBER: Restraints and free energy

From: David A. Case <>
Date: Fri, 13 Apr 2007 10:22:49 -0700

On Fri, Apr 13, 2007, Sophie Barbe wrote:
> Secondly, I would like to perform a minimization and compute the free energy.
> Could you explain me how can I preform that?

Fundamentally, minimization is a zero-kelvin idea, whereas free energies refer
to averages a finite (ordinary) temperatures. Hence, the two ideas don't mix
well: you need to run dynamics to get at free energies.

...hope this helps....dac

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Received on Sun Apr 15 2007 - 06:07:40 PDT
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