comparison test-data/minim.mdp @ 0:26467f738ed4 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:48:09 +0000
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:26467f738ed4
1 ; minim.mdp - used as input into grompp to generate em.tpr
2 integrator = steep ; Algorithm (steep = steepest descent minimization)
3 emtol = 1000.0 ; Stop minimization when the maximum force is less than this value
4 emstep = 0.01 ; Energy step size
5 nsteps = 50000 ; Maximum number of (minimization) steps to perform
6 ; Parameters describing how to find the neighbors of each atom and how to calculate the interactions
7 nstlist = 1 ; Frequency to update the neighbor list and long range forces
8 cutoff-scheme = Verlet
9 ns_type = grid ; Method to determine neighbor list (simple, grid)
10 coulombtype = PME ; Treatment of long range electrostatic interactions
11 rcoulomb = 1.0 ; Short-range electrostatic cut-off
12 rlist = 1.0 ; Cut-off distance for the short-range neighbor list.
13 rvdw = 1.0 ; Short-range Van der Waals cut-off
14 pbc = xyz ; Periodic Boundary Conditions (yes/no)
15 gen-seed = 1