[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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