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diff test-data/ions.mdp @ 12:8ed0f32c77f1 draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
author chemteam
date Wed, 20 May 2020 16:50:24 +0000
parents 5de8b11fe8df
children
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--- a/test-data/ions.mdp	Fri May 08 11:23:50 2020 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,15 +0,0 @@
-; ions.mdp - used as input into grompp to generate ions.tpr
-; Parameters describing what to do, when to stop and what to save
-integrator	= steep		; Algorithm (steep = steepest descent minimization)
-emtol		= 1000.0  	; Stop minimization when the maximum force < 1000.0 kJ/mol/nm
-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
-rvdw		    = 1.0		; Short-range Van der Waals cut-off
-pbc		        = xyz 		; Periodic Boundary Conditions (yes/no)