diff test-data/minim.mdp @ 0:f261fded9631 draft default tip

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 1310371ed706e7cf287c848363102f8a476647de
author chemteam
date Mon, 24 Oct 2022 22:35:01 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/minim.mdp	Mon Oct 24 22:35:01 2022 +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