annotate test-data/minim.mdp @ 15:8ad46f918541 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit bf18581ac3de6b65bdc0a988e6f844cea6e77975"

; 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 is less than this value
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
rlist       = 1.0 ; Cut-off distance for the short-range neighbor list.
rvdw        = 1.0    ; Short-range Van der Waals cut-off
pbc            = xyz     ; Periodic Boundary Conditions (yes/no)
gen-seed       = 1