EM

mdp file for energy minimization

; 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  = 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
ns_type  = grid  ; Method to determine neighbor list (simple, grid)
rlist  = 1.0  ; Cut-off for making neighbor list (short range 
forces)
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)
constraints     = none

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