[gmx-users] CHARMM FF

Roland Schulz roland at utk.edu
Thu Jul 17 18:57:43 CEST 2008

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.

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