[gmx-users] Default cut-off scheme.

[Tamisra Pal]

Hi ,

The cutoff-scheme by default is Verlet , unless you specify it as group.
Yes , in this case , the ns_type is grid

On Sun, Jul 26, 2015 at 1:33 AM, Dawid das <addiw7 at googlemail.com> wrote:

> 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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