[gmx-users] Re: Using CHARMM force fields in Gromacs, pt. 2
Peter C. Lai
pcl at uab.edu
Mon Feb 20 07:56:33 CET 2012
On 2012-02-20 02:53:46PM +0800, Jernej Zidar wrote:
> 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-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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Peter C. Lai | University of Alabama-Birmingham
Programmer/Analyst | KAUL 752A
Genetics, Div. of Research | 705 South 20th Street
pcl at uab.edu | Birmingham AL 35294-4461
(205) 690-0808 |
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