[gmx-users] Re: CHARMM FF

Erik Lindahl lindahl at cbr.su.se
Thu Jul 17 21:49:56 CEST 2008

Hi Roland,
We have it working with pdb2gmx, but not CMAP yet, but we're working on
integrating that. I'll see what I can do about pushing things into CVS when
I'm back from vacation in two weeks!



On Thu, Jul 17, 2008 at 6:57 PM, Roland Schulz <roland at utk.edu> wrote:

> Hi all,
> who has the CHARMM FF working with Gromacs? I heard that Erik's group has
> something working. Is this correct? My impression is that all force terms
> are supported in the CVS version including CMAP. But obviously converting
> the files in the itp format is not trivial. Which converters do you use?
> I think it would be great to extend the CHARMM FF page
> http://wiki.gromacs.org/index.php/CHARMM to be in a similar way as the
> Amber FF site is, so that not everyone is reinventing the wheel. I'm welcome
> to help in that effort.
> Of course in the long run it should be done by the new pbd2gmx but my
> impression is that it will still take quite a long time.
> Roland
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