[gmx-users] Default cut-off scheme.
tamisra1985 at gmail.com
Sun Jul 26 00:32:20 CEST 2015
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
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users