Dear Gmx Users, I want to obtain the free energy difference between the pair of residues in my protein chain with respect to thheir distance. Would combinbation:
1) g_dist - distances between two groups during the simulation time 2) g_energy -fee (DelatG - with energy groups I am interested in stated in mdp file) give me those values? Or I should use PMF - umbrella sampling with the bias (harmonic) potential introduced? Thank you, Steven -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
