On Thu, Jul 17, 2008 at 6:26 PM, Nicolas <[EMAIL PROTECTED]> 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
_______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
