Dear GMX users, We want to develop the ff parameters for some small molecules in consistent with gromos 53a6, and I know that PRODRG can do it, but it is not accurate enough. So we want to do some QM calculations to validate it. However, how can I derive these parameters for bonds and dihedrals from QM calculations, and also the partial charge. In Amber, antechamber can do it, so is there also such a tool for gromacs? Any suggestion will be appreciated.
-- Best Regards, Qinghua
-- 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
