Hi Justin, What is the criteria for opls bond types?
Thank you, Neena ________________________________ From: Neena Susan Eappen Sent: Wednesday, April 1, 2020 12:05 AM To: gromacs.org_gmx-users@maillist.sys.kth.se <gromacs.org_gmx-users@maillist.sys.kth.se> Subject: [gmx-users] Effect of atomic charge on bonding parameters Hello gromacs users, Following two atoms (opls_ 237 and 238) have different atomic charges, but same bond type and thereby same parameters in the ffbonded.itp file. Is the effect of charge on bonding ignored? Is that possible? ; name bond_type mass charge ptype sigma epsilon opls_237 N 7 14.00670 -0.760 A 3.25000e-01 7.11280e-01 opls_238 N 7 14.00670 -0.500 A 3.25000e-01 7.11280e-01 (Taken from ffnonbonded.itp file) Thank you, Neena -- 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.
