firststep 0 numsteps 1000 exclude scaled1-4 seed 1234 posfile argon.400.pdb psffile argon.psf parfile argon.par temperature 300 outputfreq 1 allenergiesfile argon.out.energies.lf boundaryConditions Periodic cellManager Cubic cellsize 6.5 Integrator { level 0 Leapfrog { timestep 1 # force Improper, # Dihedral, # Bond, # Angle force LennardJones -algorithm NonbondedSimpleFull # -algorithm NonbondedCutoff # -switchingFunction C2 # -switchon 0.1 # -cutoff 6.5 # force Coulomb # -algorithm NonbondedCutoff # -switchingFunction C1 # -cutoff 6.5 } }