diff test-data/minim.mdp @ 0:a81256d23782 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit a8eac146d0f6b9696f4afaaaa96891e8e324f78e"

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/minim.mdp	Tue Dec 21 13:45:19 2021 +0000
@@ -0,0 +1,15 @@
+; 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