Hi. Thanks for the advice. Putting those two files (i.e. ffbonded.itp and ffnonbonded.itp) together with the main CHARMM36 forcefield would also mean adding the missing atomtypes (i.e. the ones from CGENFF) to the atomtypes.dat of CHARMM36, right?
There's no need to patch the forcefields.dat file because Gromacs will first look for the forcefields in /opt/share/gromacs/top/ and later in the local directory. Thanks again, Jernej Zidar On Mon, Feb 20, 2012 at 14:31, <gmx-users-requ...@gromacs.org> wrote: > Make a copy of the original Charm36.ff (to say, charmm36cgen.ff) then patch > your cgenff conversion into it. > > To keep things sane, I contained my cgenff conversion into its own > ffbondedcgen.itp/ffnonbondedcgen.itp and included those .itps into the > charmm36cgen.ff/forcefield.itp > I also created separate cgen.rtp and cgen.hdb files and put them into > charmm36cgen.ff as well. > -- Windows: Re-Boot, Linux: Be-Root. -- 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
