[gmx-users] Fwd: Question on Gromacs: rlist, rvdw, rcoulomb

[David van der Spoel]

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.

Best,

Qin