Hi gmx users I want to obtain thermodynamic parameters for protein-ligand interaction.
I know to obtain free energy and interaction energy by g_lie or g_bar and g_energy, respectively. Now, I want to know how to obtain enthalpy and entropy using gromacs. Which tool? Any help will highly appreciated. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
