[gmx-users] Meaning of rlist and rvdw cutoff.
Ram'on Garc'ia Fern'andez
ramon at jl1.quim.ucm.es
Wed Dec 4 16:47:36 CET 2002
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).
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