[gmx-users] Enthalpy and entropy of binding from thermodynamic integration

[David Mobley]

Bob,

Berk is right. Essentially, it would be easy if we could accurately
compute, say, the total enthalpy of our two systems and simply
subtract. Unfortunately it's very hard to converge this quantity
(basically, subtracting two very large numbers where the error bars
are bigger than the difference you're interested in). This means that
one is reduced to one of the approaches Berk mentions, except for
small systems where it's possible to directly determine the enthalpy.

David


On Thu, Jun 5, 2008 at 8:51 AM, Robert Johnson <bobjohnson1981 at gmail.com> wrote:
> Hello everyone,
> I'm calculating the relative free energy of binding of DNA bases on a
> carbon nanotube via thermodynamic integration. Because I'm interested
> in the relative binding free energies, I'm morphing G into A followed
> by A into C and so on.
>
> My question is, is there a way to extract the relative enthalpy and
> entropy of binding from the calculated free energy?
>
> Thanks,
> Bob
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