[gmx-users] Re: Official charmm support

[Pär Bjelkmar]

I appreciate your suggestion! It shouldn't be hard; a quick look tells
me there are only some unconventional "tags" (compared to the standard
charmm ff defs) in this ff definition the porting script has to cope
with. I'll address the matter as soon as we're done with the port
supporting cmap. It probably won't be tested though...

Cheers,
Par Bjelkmar

> I would like to suggest that you include the
> carbohydrate force field of J Brady (CSFF).  Here are
> some references and download sites
> 
> Journal of computational chemistry 2002, vol. 23,
> no13, pp. 1236-1243
> http://people.cs.uct.ac.za/~mkuttel/downloads.html
> 
> Thanks
> 
> Gil Claudio
> 
> 
> > Dear gromacs users,
> > 
> > I'm a new PhD student in Erik Lindahl's group and we
> > are currently
> > working on an "official" implementation of the
> > charmm ff in gromacs
> > which also supports CMAP. There's still some more
> > work needed on the
> > CMAP part but we intend to have a (thoroughly)
> > tested version of the
> > protein lipid charmm force field completed New
> > Yearish. The problem with
> > the multiple entries (see thread "CHARMM force field
> > implementation in
> > Gromacs" in gmx-users) of certain (proper) dihedrals
> > where at least one
> > has a multiplicity > 5 is also supported by adding a
> > new dihedral
> > type. 
> > 
> > The testing of other system types is something we
> > would like to
> > outsource on the gromacs users interested in them
> > since we don't
> > normally study other systems than protein-lipid ones
> > in the group. If
> > you have a specific system you would like to test in
> > our new gromacs
> > version and cannot wait until it's released, please
> > contact me and we
> > could arrange something.
> > 
> > Yours,
> > Pär
> > -- 
> >
> *****************************************************************
> > Pär Bjelkmar            Stockholm Center for
> > Biomembrane Research
> > Tel: +46-8-16 2746      Dep of Biochemistry and
> > Biophysics
> > Fax: +46-8-15 3679      Stockholm University
> > bjelkmar at cbr.su.se      10691 Stockholm, Sweden
> > *****************************************************************
> 
> 
>  
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-- 
*****************************************************************
Pär Bjelkmar            Stockholm Center for Biomembrane Research
Tel: +46-8-16 2746      Dep of Biochemistry and Biophysics
Fax: +46-8-15 3679      Stockholm University
bjelkmar at cbr.su.se      10691 Stockholm, Sweden
*****************************************************************