[gmx-users] Re: CHARMM FF
roland at utk.edu
Fri Aug 8 20:37:41 CEST 2008
how much more work is left for the CMAP part? Can one help?
On Thu, Jul 17, 2008 at 3:49 PM, Erik Lindahl <lindahl at cbr.su.se> wrote:
> 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.
Center for Molecular Biophysics ORNL/UT cmb.ornl.gov
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