[gmx-users] Default cut-off scheme.
addiw7 at googlemail.com
Sat Jul 25 22:03:40 CEST 2015
Dear Gromacs Experts,
I was issued with following minimize.mdp file:
; Minimization of bovine pancreatic trypsin inhibitor
title = minimization of BPTI
; this is a comment
integrator = l-bfgs ; (other: cg, l-bfgs)
emtol = 500 ; convergence criterium- maximum value of
emstep = 0.01 ; initial step size [nm]
nsteps = 2000 ; number of steps
nstlist = 1 ; frequency update of neighbour list
ns_type = grid ; algorithm of updating neighbour list. It
seems to be cell list method.
nstenergy = 50 ;
rlist = 1.0
coulombtype = PME
rcoulomb = 1.0
rvdw = 1.0
pbc = xyz
my question is what is the default cutoff-scheme here? group or Verlet? I
assume there has to be default option because otherwhise nstlist and
ns_type will not make sense, won't they?
The other question is whether I understand ns_type=grid correctly. Is it
cell list method as I commented?
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