Hi João,
Thank you very much. I removed this line from the mdp file.
Regards,Mohammad
From: João Henriques <joao.m.a.henriq...@gmail.com>
To: gmx-us...@gromacs.org; mohammad.r0...@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.henriq...@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.r0...@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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