We also have a implementation of CHARMM(27) for Gromacs, but without
CMAP as well. The main limitation is the computational cost due to the
CHARMM TIP3P water model (it cannot be treated by the special code
dedicated to water). IIRW the Gromacs 4 publication, the authors said
there is no particular to difficulty to makes the water loop working for
CHARMM TIP3P... Is it planed to implement that into the CVS version?
Nicolas
Roland Schulz a écrit :
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.
Roland
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