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

Berk Hess gmx3 at hotmail.com
Fri Jun 6 09:55:44 CEST 2008


You need to do some reading on thermodynamics.

The enthalpy and entropy are derivatives of the free energy,
so the answer is no.
For large systems the most efficient way to do it is to also determine
the free energy at a lower and/or higher temperature.
For small systems one can directly determine the enthalpy from
a long simulation, see for instance:


> Date: Thu, 5 Jun 2008 11:51:41 -0400
> From: bobjohnson1981 at gmail.com
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Enthalpy and entropy of binding from thermodynamic	integration
> 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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