minim.mdp

; MINIMIZATION RUN (minim.mdp)
;(used as input into grompp to generate em.tpr)

define      = -Deq_polyply

; Parameters describing what to do, when to stop, and what to save
integrator  = steep         ; A steepest descent algorithm for energy minimization
emtol       = 1000.0        ; Stop minimization when the maximum force < 1000.0 kJ/mol/nm
emstep      = 0.01          ; Minimization step size
nsteps      = 500000        ; Maximum number of (minimization) steps to perform

;ELECTROSTATIC AND VDWAALS
; 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    ; 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 (nm)
rvdw            = 1.0       ; Short-range Van der Waals cut-off (nm)
pbc             = xyz       ; Periodic Boundary Conditions in all 3 dimensions