firststep 0 numsteps 10 # seed 1234 exclude 1-4 posfile examples/decalanine_66/alanine.pdb psffile examples/decalanine_66/alanine.psf parfile examples/decalanine_66/alanine.par temperature 300 #outputfreq 1 #allenergiesfile alanine.lf.energies #diffusionFile alanine.lf.diffusion boundaryConditions Periodic cellManager Cubic cellsize 6.5 #Integrator { # level 0 Leapfrog { # timestep 1 # force Improper # force Dihedral # force Bond # force Angle # force LennardJones Coulomb # -algorithm NonbondedCutoff # -switchingFunction C2 # -switchingFunction Shift # -cutoff 6.5 # -cutoff 6.5 # -switchon 0.1 # } #}