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

David van der Spoel spoel at xray.bmc.uu.se
Mon Mar 17 09:30:08 CET 2014

On 2014-03-17 09:09, Andrew Bostick wrote:
> Dear Justin
> Very thanks for your guidance.
> You are right. Excuse me for my several questions. I am beginner in
> gromacs.
> If I want to calculate delta H IN potein-ions interaction, can I use
> g_energy?
> Is Enthalpy by g_energy exact?
> Is there a more appropriate tool for calculating delta H in gromacs?
> Best wishes
There is only one Delta H for the whole system since it involves volume 
fluctuations etc. Interaction energies are also difficult. You can find 
more information on partitioning energies in J. Chem. Theor. Comput. 9 
pp. 4542-4551 (2013).

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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