[gmx-users] how to calcualtion of enthalpy and entropy in gromacs
fit_tone at 163.com
Sun Dec 12 15:51:41 CET 2004
I am doing a simulation of a inhibitor binding with a protein use gromacs. and I do calculate free energy using the g_lie method, such a method base on the correlation of free energy and the interacting VDW(LS) and QC energy. but i don't think it(g_lie method) also works when one try to calculate enthalpy and entropy of the binding, So there is some way to calculate enthalpy and entropy in gromacs.
somebody maybe help me
thank you in advance
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