I am interested in converting between GROMOS96 bond/angle potentials and standard
harmonic potentials. The GROMACS manual (version 4) suggests formulae for doing so (Eq. 4.38 and Eq. 4.53). However, I am having trouble understanding where these come from and find that they seem to give rather poor approximations for the conversions. It seems that much more accurate (but somewhat more complex) conversion expressions can be derived but I am wondering whether I do not fully understand the GROMOS96 bond potentials vs. standard harmonic potentials. Any insights? Thanks, Michael.
-- 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/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
