comparison test-data/minim.mdp @ 0:644ca8dfdf28 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 177cab098ac548bfdecba9d9f04614aec5f6c618
author chemteam
date Thu, 04 Oct 2018 17:39:10 -0400
parents
children 4da9ee404eab
comparison
equal deleted inserted replaced
-1:000000000000 0:644ca8dfdf28
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 < 1000.0 kJ/mol/nm
4 emstep = 0.01 ; Energy step size
5 nsteps = 50000 ; Maximum number of (minimization) steps to perform
6
7 ; Parameters describing how to find the neighbors of each atom and how to calculate the interactions
8 nstlist = 1 ; Frequency to update the neighbor list and long range forces
9 cutoff-scheme = Verlet
10 ns_type = grid ; Method to determine neighbor list (simple, grid)
11 coulombtype = PME ; Treatment of long range electrostatic interactions
12 rcoulomb = 1.0 ; Short-range electrostatic cut-off
13 rvdw = 1.0 ; Short-range Van der Waals cut-off
14 pbc = xyz ; Periodic Boundary Conditions (yes/no)