[gmx-users] Official charmm support

Pär Bjelkmar bjelkmar at cbr.su.se
Mon Nov 27 12:37:45 CET 2006

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

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.

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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