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comparison test-data/minim.mdp @ 8:861b2487aaea draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 2f3d14b4f200100881e362b0f3b97f0e8a36d1f3"
author chemteam
date Wed, 29 Sep 2021 07:41:49 +0000
parents bfb65cb551d8
children
comparison
equal deleted inserted replaced
7:0fac8e2afc13 8:861b2487aaea
10 coulombtype = PME ; Treatment of long range electrostatic interactions 10 coulombtype = PME ; Treatment of long range electrostatic interactions
11 rcoulomb = 1.0 ; Short-range electrostatic cut-off 11 rcoulomb = 1.0 ; Short-range electrostatic cut-off
12 rlist = 1.0 ; Cut-off distance for the short-range neighbor list. 12 rlist = 1.0 ; Cut-off distance for the short-range neighbor list.
13 rvdw = 1.0 ; Short-range Van der Waals cut-off 13 rvdw = 1.0 ; Short-range Van der Waals cut-off
14 pbc = xyz ; Periodic Boundary Conditions (yes/no) 14 pbc = xyz ; Periodic Boundary Conditions (yes/no)
15 gen-seed = 1