[gmx-users] Tabulated non-bonding interactions and speed
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jan 9 10:45:44 CET 2008
Ran Friedman wrote:
> Dear list subscribers,
> L. Nilsson reports that the recent version of CHARMM runs much faster
> with tabulated non-bonding interactions. Do you think this should apply
> to GMX as well?
For simple LJ and Coulomb not. But for PME we use tables as well, to
make it faster, and also for shifted potentials.
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
More information about the gromacs.org_gmx-users