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

Robert Johnson bobjohnson1981 at gmail.com
Thu Jun 5 17:51:41 CEST 2008

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?


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