[gmx-users] binding delta G, H and S for ion-protein

Andrew Bostick andrew.bostick1 at gmail.com
Sun Mar 16 19:05:30 CET 2014

Dear Justin

Thanks for your answer.

All of methods you mentioned ( PMF, TI, FEP, BAR) are used for calculating
free energy (G). In addition to free energy (G), I want to calculate
enthalpy (H) and entropy (S).

Are you sure can I use above methods for calculating both of enthalpy (H)
and entropy (S)?

Best wishes

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