Mercurial > repos > chemteam > gmx_setup
diff test-data/minim.mdp @ 12:4da9ee404eab draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
| author | chemteam |
|---|---|
| date | Wed, 20 May 2020 13:03:07 -0400 |
| parents | 644ca8dfdf28 |
| children | 1d4dd4f908d4 |
line wrap: on
line diff
--- a/test-data/minim.mdp Fri May 08 07:48:05 2020 -0400 +++ b/test-data/minim.mdp Wed May 20 13:03:07 2020 -0400 @@ -1,14 +1,14 @@ ; minim.mdp - used as input into grompp to generate em.tpr -integrator = steep ; Algorithm (steep = steepest descent minimization) -emtol = 1000.0 ; Stop minimization when the maximum force < 1000.0 kJ/mol/nm +integrator = steep ; Algorithm (steep = steepest descent minimization) +emtol = 1000.0 ; Stop minimization when the maximum force is less than this value emstep = 0.01 ; Energy step size -nsteps = 50000 ; Maximum number of (minimization) steps to perform - +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 +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) +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 +rlist = 1.0 ; Cut-off distance for the short-range neighbor list. +rvdw = 1.0 ; Short-range Van der Waals cut-off +pbc = xyz ; Periodic Boundary Conditions (yes/no) \ No newline at end of file