minimisation.mdp

; LINES STARTING WITH ';' ARE COMMENTS
title		    = Minimization	; Title of run

; Parameters describing what to do, when to stop and what to save
integrator	    = steep		; Algorithm (steep = steepest descent minimization)
emtol		    = 100.0  	; Stop minimization when the maximum force < 10.0 kJ/mol
emstep              = 0.0001      ; 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)
rlist		    = 0.3		; Cut-off for making neighbor list (short range forces)
coulombtype	    = cutoff	; Treatment of long range electrostatic interactions
rcoulomb	    = 0.8		; long range electrostatic cut-off
rvdw		    = 0.8		; long range Van der Waals cut-off
pbc                 = xyz 		; Periodic Boundary Condition

; Output control
nstxout                 = 1       ; save coordinates every 1.0 ps
nstenergy               = 1       ; save energies every 1.0 ps
nstlog                  = 1       ; update log file every 1.0 ps