Mercurial > repos > chemteam > gmx_merge_topology_files
diff test-data/ions.mdp @ 0:33ed3c26b8c2 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7ba07c3130a2170e8f91acc4a81f5626563a79eb
| author | chemteam |
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| date | Thu, 28 Mar 2019 10:12:00 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ions.mdp Thu Mar 28 10:12:00 2019 -0400 @@ -0,0 +1,15 @@ +; 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)