[gmx-users] mdp options in GROMACS 4.5.5
Mohammad Roostaie
mohammad.r0325 at yahoo.com
Tue Jun 6 15:27:57 CEST 2017
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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