Hi, What is the parameter epsilon_r mentioned in the manual (http://manual.gromacs.org/current/online/mdp_opt.html#el)? The manual says that it is the relative dielectric constant. My initial thought was that this would only be relevant for reaction-field electrostatics, or somewhere where implicit solvent is used. However, it seems that epsilon_rf (not epsilon_r) is used for reaction-field purpose.
I am not using implicit solvent in my system, nor am I using a reaction-field method (I am using PME electrostatics); in my system, I am using an all-atom description. Then, does epsilon_r generate "additional" dielectric, beyond what naturally arises from the all-atom description of the solvent? Even though I am not using a reaction-field method, epsilon_r is clearly affecting something, because when I use g_potential to calculate the electric potential, the results vary considerably depending on the value of epsilon_r that I use in my .mdp file. Do you have any thoughts about what epsilon_r does in an all-atom descripton of a solvent? Does it provide "additional" charge screening? Thank you kindly! Andrew DeYoung Carnegie Mellon University -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
