Dear GROMACS Users, I would like to use the OPLS force field, but with additional scaling factor for the Coulomb 1-5 interactions for certain atoms. More precisely, I want to use the standard 0.5 scaling for Coulomb and LJ 1-4 interactions and 0.8 scaling factor for Coulomb 1-5 interactions. Is there a way to do this within the topology file of Gromacs or do I need to modify the code?
Regards, Borys Szefczyk -- REQUIMTE, & Molecular Modelling & Quantum Chemistry Group, Department of Chemistry, & Institute of Physical & Theoretical Chemistry, Faculty of Science, & Wroclaw University of Technology University of Porto & http://ichfit.ch.pwr.wroc.pl/people/szefczyk _______________________________________________ gmx-users mailing list gmx-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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php