[gmx-users] Re: Official charmm support

gil claudio gilclaudio at yahoo.com
Wed Nov 29 02:17:18 CET 2006

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


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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