[gmx-users] Simple question about PME
spoel at xray.bmc.uu.se
Fri Oct 24 21:39:01 CEST 2003
On Fri, 2003-10-24 at 18:32, Alexandre Suman de Araujo wrote:
> Hi GMXERS!!!!
> A simple question about coulomb calculations:
> Why I need to define rcoulomb when I use PME as coulomb type? I thougth
> PME and cutoff's were diferent things. Or GROMACS use cutoffs for SR
> coulomb calculations and PME for LR coulomb calculations????
because it consists of short range (real space) contribution and long
range (fourier space) contribution. The rcoulomb is the switching
radius, and for accuracy you want it to be roughly 0.9 or 1.0 nm, not
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users