ions-PME.mdp

; ions.mdp - used as input into grompp to generate ions.tpr
; Parameters describing what to do, when to stop and what to save
integrator  = steep         ; Algorithm (steep = steepest descent minimization)
emtol       = 10.0        ; Stop minimization when the maximum force < 1000.0 kJ/mol/nm
emstep      = 0.01          ; Minimization 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
; Initially obtained from http://www.mdtutorials.com/gmx/lysozyme/Files/ions.mdp
; Modified to nstlist = 10 as Gromacs suggested 
; Changed to PME electrostatics with rlist = 1.0
nstlist         = 10        ; Frequency to update the neighbor list and long range forces
cutoff-scheme	= Verlet    ; Buffered neighbor searching 
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
rlist           = 1.0       ; Short-range Van der Waals cut-off
pbc             = xyz       ; Periodic Boundary Conditions in all 3 dimensions