[gmx-users] CHARMM FF

[Roland Schulz]

On Thu, Jul 17, 2008 at 6:26 PM, Nicolas <nsapay at ucalgary.ca> wrote:

> We also have a implementation of CHARMM(27) for Gromacs, but without CMAP
> as well.

How is it different to the one by Mark Abraham? Is it publicly available?


> 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?

The consensus on the CHARMM forum seems to be that this additional LJ
parameters are insignificant:
http://www.charmm.org/ubbthreads/showflat.php?Cat=0&Number=1680&an=0&page=59
http://www.charmm.org/ubbthreads/showflat.php?Cat=0&Number=643&Main=265

According to this I would think one could just use the standard TIP3P, but I
have not compared it myself yet.

Roland



-- 
Center for Molecular Biophysics ORNL/UT cmb.ornl.gov
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