[gmx-users] Fwd: Question on Gromacs: rlist, rvdw, rcoulomb
David van der Spoel
spoel at xray.bmc.uu.se
Fri Feb 11 08:55:01 CET 2011
I am a user of gromacs. I am quite confused when I came across the
relation of rlist and rvdw / rcoulomb in vdw and coulomb calculation.
In cut-off, it says rvdw / rcoulomb should be greater than rlist, while
in switch/shift, it says rvdw should be smaller than rlist...
I guess in cut-off, it's to get all the updated atoms in the calculation
of vdw/ coulomb by setting rvdw/ rcoulomb greater, but why it's the
opposite in switch...
Could you help me to understand how it's done? Thanks a lot.
More information about the gromacs.org_gmx-users