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

[Pedro Alexandre Lapido Loureiro]

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
UFRJ
Brasil