Hello, I would appreciate if someone could help with advice regarding including the effects of an extra LJ repulsive term in Gromacs. Would this be possible to do this without actually altering the functional form?
The extra repulsive term is applied to one single type of atom pairs. I thought of adding this 1-5 atom pair as a fake 1-4 pair to the 1-4 list, with the appropriate change in the LJ 12-constant. However, since the intramolecular 1-4 electrostatics is scaled by 1/2, the respective Coulomb term for this fake 1-4 pair will be only half the actual value. And then, I do not know how to account for the missed 1/2 electrostatics. Is there anything else I could do before considering altering the potential function? Thank you for helping me out. Best, Felicia _______________________________________________ gmx-users mailing list [email protected] http://lists.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
