[gmx-users] implicit solvent
Hi all, I am doing some coarse-grained simulations, where I have removed the solvent molecules from the system. In order to incorporate the effect of solvent in my simulations, I need to tune the dielectric constant of the medium. Will just changing "epsilon_r" in the mdp file work ? Later on, I want to use two different dielectric constants, i.e. a near field value and a far field value. Is there an easy way of doing this or do I need to modify the source code ? I don't understand the reaction field concept well, still will something on that line work ? Thanks, Nazish ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
[gmx-users] dielectric constant of the medium
Hi all, I am doing some coarse-grained simulations, where I have removed the solvent molecules from the system. In order to incorporate the effect of solvent in my simulations, I need to tune the dielectric constant of the medium. Will just changing "epsilon_r" in the mdp file work or do I need to do some other fancy stuff? Later on, I want to use two different dielectric constants, i.e. a near field value and a far field value. Is there an easy way of doing this or do I need to modify the source code ? I don't understand the reaction field concept well, still will something on that line work ? Thanks, Nazish ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
