[gmx-users] Meaning of rlist and rvdw cutoff.

Pedro Alexandre Lapido Loureiro paloureiro at biof.ufrj.br
Wed Dec 4 17:29:22 CET 2002

Citando Ram'on Garc'ia Fern'andez <ramon at jl1.quim.ucm.es>:

> What is the exact meaning of rlist and rvdw cutoffs?
> After reading the manual, (chapter 7, page 148 of version 3.1.1)
> I thought that rlist selects which atoms enter in the neighbourlist.
> Then, rvdw (and rcoulomb) select which atoms in the neighbourlist enter
> in the force calculation of vdw and coulomb energies repectively.
> That does not seem to be the case.
> With rlist = 5.0, rvdw = 2.5 I obtain the LJ same energy than with 
> rlist = 5.0, vdw = 4.0. What is rlist exactly?
> (Note: I had to hack grompp to allow rlist > rvdw).
> Ramon

Hi Ramon,

rlist is the cutoff for the short-range neighbor list and rvdw (and rcoulomb)
the outer cutoff. 
This outer neighbor list will be updated every nstlist steps.

Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

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