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

David van der Spoel spoel at xray.bmc.uu.se
Mon Mar 17 09:27:58 CET 2014

On 2014-03-16 19:05, Andrew Bostick wrote:
> 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)?
You can compute H and S by doing a temperature series and use the Van 't 
Hoff equation. A bit expensive though. Sometimes for well-defined 
systems if you do a PMF you can subtract the enthalpy coming from the 
simulation to obtain the entropy. See e.g.
PNAS 108 pp. 6838-6842 (2011)
> Best wishes

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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