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

[Peter C. Lai]

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-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.
> -- 
> gmx-users mailing list    gmx-users at 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-request at 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
pcl at uab.edu			| Birmingham AL 35294-4461
(205) 690-0808			|
==================================================================