diff test-data/minim.mdp @ 12:4da9ee404eab draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"

--- a/test-data/minim.mdp	Fri May 08 07:48:05 2020 -0400
+++ b/test-data/minim.mdp	Wed May 20 13:03:07 2020 -0400
@@ -1,14 +1,14 @@
 ; 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 < 1000.0 kJ/mol/nm
+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
-
+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
+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
-rvdw		    = 1.0		; Short-range Van der Waals cut-off
-pbc		        = xyz 		; Periodic Boundary Conditions (yes/no)
+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)
\ No newline at end of file