[gmx-users] Default cut-off scheme.

Dawid das 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
force [kJ/(mol*nm)]
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?

Best wishes,

Dawid Grabarek

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