diff test-data/minim.mdp @ 0:a5afe283962d draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 0941b05e72c90bcf5521efa52767390864be5033"
author chemteam
date Wed, 01 Dec 2021 15:34:01 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/minim.mdp	Wed Dec 01 15:34:01 2021 +0000
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+; 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