Hi, When I convert FF parameters from OPLS (in Gromacs) to Charmm, I divide bond and angle force constants, i.e., Kb and Ktheta, by 836.8 and 8.368. However, parameters for tip3p water do not convert properly in this ways.
For example, Kb = 502416.0 kJ/mol/nm^2 for OW-HW in Gromacs and 450.0 kcal/mol/A^2 in Charmm. 502416.0/836.8 = 600.4 instead of 450.0. I wonder what I did is incorrect. Thanks. Hyunjin. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
