Hi!
Thanks very much for your reply. do you know of any papers that deal with
this? I had a hunt, but I didn't find anything.
Best regards,
GT
On 30 March 2011 14:47, Carlos Simmerling <carlos.simmerling.gmail.com>wrote:
> 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
> dependent.
>
> On Wed, Mar 30, 2011 at 9:36 AM, g t <sketchfoot.gmail.com> 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 - 08:30:02 PDT
