[gmx-users] CHARMM FF

Nicolas nsapay at ucalgary.ca
Fri Jul 18 00:26:48 CEST 2008

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?


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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