[gmx-users] Re: Using CHARMM force fields in Gromacs, pt. 2

Jernej Zidar jernej.zidar at gmail.com
Mon Feb 20 07:53:46 CET 2012

  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-request at 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.

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