Dear all, I want to ask two questions about the epsilon_r and epsilon_rf option in mdp file to run CG simulation. If I do not specify 2 these option, the gromacs will return the default value (epsilon_r = 1 and epsilon_rf = 0). If the epsilon_r =15, is there any effect on the electrostatic interaction calculation? actually, I don't know why many sample mdp file using this value. :"(
If the epsilon_rf is set to a value ( not = 0 ), it means there will be a screening effect on the electrostatic calculation result, doesn't it? I think it just be applied when run simulation with reaction field or implicit MD simulation. However, I am running the explicit MD simulation, I should not set epsilon_rf option, just let it be default value (= 0). Am I right? Thank you so much. Hongtham -- 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.
