Re: [AMBER] The validity of a per-residue decomposition in amber

From: Carlos Simmerling <>
Date: Wed, 30 Mar 2011 09:47:34 -0400

yes you are correct. free energy decomposition is an approximation
that can help you gain insight into the system behavior, but you
should not view them as quantitative values. They can indeed be path

On Wed, Mar 30, 2011 at 9:36 AM, g t <> wrote:
> Hi!
> I was wondering how free energies can be decomposed into free energy values
> on a per-residue basis using thermodynamic integration. Thermodynamically,
> isn't the free energy a state function that describes the system as a whole?
> How can this value be broken down on a per-residue basis? Sorry if my
> question is ignorant, but I do not have that much experience with amber.
> Best regards,
> GT
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Received on Wed Mar 30 2011 - 07:00:04 PDT
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