[gmx-users] Enthalpy and entropy of binding from thermodynamic integration
bobjohnson1981 at gmail.com
Thu Jun 5 17:51:41 CEST 2008
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?
More information about the gromacs.org_gmx-users