Mercurial > repos > chemteam > gmx_npt

view test-data/minim.mdp @ 1:93e39b0321c7 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 4546df85653df59e357c5865ac4e538ea71a3048
author chemteam
date Thu, 04 Oct 2018 18:20:05 -0400
parents 69ff679edefd
children
line wrap: on
line source

; 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
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)