[gmx-users] mdp options in GROMACS 4.5.5

[João Henriques]

Hi!

I'm not sure Verlet was already implemented in GMX 4.5.5, but check the
manual for that version (or the closest one).

Cheers,

/J

On Tue, Jun 6, 2017 at 3:27 PM, <mohammad.r0325 at yahoo.com> wrote:

> Hi All,
> I have used below mdp options in GROMACS version 5.0.4. ; minim.mdp - used
> as input into grompp to generate em.tpr
> integrator      = steep         ; Algorithm (steep = steepest descent
> minimization)
> emtol           = 1000.0        ; Stop minimization when the maximum force
> < 1000.0 kJ/mol/nm
> emstep      = 0.01      ; Energy step size
> nsteps          = 50000         ; Maximum number of (minimization) steps
> to perform
>
> ; Parameters describing how to find the neighbors of each atom and how to
> calculate the interactions
> nstlist             = 1             ; Frequency to update the neighbor
> list and long range forces
> cutoff-scheme   = Verlet
> ns_type             = grid              ; Method to determine neighbor
> list (simple, grid)
> coulombtype         = PME               ; Treatment of long range
> electrostatic interactions
> rcoulomb            = 1.0               ; Short-range electrostatic cut-off
> rvdw                = 1.0               ; Short-range Van der Waals cut-off
> pbc                     = xyz           ; Periodic Boundary Conditions
> (yes/no)Now, I want to use it in GROMACS version 4.5.5. But I got the error
> which said that the cutoff-scheme is not recognized. what should I write
> instead of "cutoff-scheme" in this version?
> Thanks,Mohammad
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