Dear all, I am studying a water-methane system with tip4p-Ice for water and oplsaa for methane.
What I want to try is modify the intermolecular non-bonded interaction between methane and water. I just want to multiply the combination rule (geometric mean) used to obtain the mean well depth (epsilon) component by a scaling factor, without changing any of the non bonding function types. I am aware that user defined non-bonding functions are possible. However, here I don't want to change the function type, but only slightly modify the combination rule 3 , by multiplying the epsilon part with a scaling factor. Also, I find that there is no nonbond_params section in OPLSAA where I think it would have been possible to edit cross LJ terms . So, is there an easy way I can do it rather than going for user defined non-bonded functions . Is it ok to define "nonbond_params" in topology file with oplsaa forcefield? Please comment. Thanks, Sujith. -- 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.