Mercurial > repos > chemteam > gmx_restraints
comparison test-data/ions.mdp @ 0:72c2b7992c26 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit a71d03531d57b87b5e3ce40ee7d974fbe53a1dfa"
| author | chemteam |
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| date | Wed, 20 Nov 2019 11:14:52 -0500 |
| parents | |
| children |
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| -1:000000000000 | 0:72c2b7992c26 |
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| 1 ; ions.mdp - used as input into grompp to generate ions.tpr | |
| 2 ; Parameters describing what to do, when to stop and what to save | |
| 3 integrator = steep ; Algorithm (steep = steepest descent minimization) | |
| 4 emtol = 1000.0 ; Stop minimization when the maximum force < 1000.0 kJ/mol/nm | |
| 5 emstep = 0.01 ; Energy step size | |
| 6 nsteps = 50000 ; Maximum number of (minimization) steps to perform | |
| 7 | |
| 8 ; Parameters describing how to find the neighbors of each atom and how to calculate the interactions | |
| 9 nstlist = 1 ; Frequency to update the neighbor list and long range forces | |
| 10 cutoff-scheme = Verlet | |
| 11 ns_type = grid ; Method to determine neighbor list (simple, grid) | |
| 12 coulombtype = PME ; Treatment of long range electrostatic interactions | |
| 13 rcoulomb = 1.0 ; Short-range electrostatic cut-off | |
| 14 rvdw = 1.0 ; Short-range Van der Waals cut-off | |
| 15 pbc = xyz ; Periodic Boundary Conditions (yes/no) |