Dear Justin and other gmx-users, As per the journal article, Practical Considerations for Building GROMOS-Compatible Small-Molecule Topologies, PRODRG 2.5 server does not assign charges compatible with GROMOS force field. PRODRG 2.5, however, assigns the correct atom types and bonded parameters.
I have to build 2,5-dihydroxybenzoic acid Starting from PRODRG 2.5 produced .itp and further rectification is a good idea? If yes, what should be strategy? And if PRODRG should not be my starting point at all, then how should I go about building the molecule/anion. Please guide, as I am not well versed with gromacs. Thanks, SN
-- 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
