On 2012-02-20 02:53:46PM +0800, Jernej Zidar wrote: > 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?
yes. I forgot about that. > > 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. oh ok. I added an entry anyway because I liked having the main charmm36 one grouped with the charmm36cgen one in the menu.. > > 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 -- ================================================================== Peter C. Lai | University of Alabama-Birmingham Programmer/Analyst | KAUL 752A Genetics, Div. of Research | 705 South 20th Street p...@uab.edu | Birmingham AL 35294-4461 (205) 690-0808 | ================================================================== -- 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
