[gmx-users] Fw: mdp options in GROMACS 4.5.5

[‪Mohammad Roostaie‬ ‪]

Hi João,
Thank you very much. I removed this line from the mdp file.
Regards,Mohammad

      From: João Henriques <joao.m.a.henriques at gmail.com>
 To: gmx-users at gromacs.org; mohammad.r0325 at yahoo.com 
 Sent: Tuesday, 6 June 2017, 20:18:51
 Subject: Re: [gmx-users] mdp options in GROMACS 4.5.5
  
Yeah, I just checked and GMX < 4.6 does not come with Verlet (the list I mean, not the integration).
/J
On Tue, Jun 6, 2017 at 5:45 PM, João Henriques <joao.m.a.henriques at gmail.com> wrote:

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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