temperature 20.0 firststep 0 numsteps 350000 #numsteps 3500 cellsize 6.09 outputfreq 70 restartfreq 7000 seed 1234 posfile two.pos.xyz psffile two.psf parfile two.par #ALLENERGIESFILE two.out.energies #RESTARTFILE two.out.restart BSDLFILE /work/matthey/pics/two.out DOMINIMALIMAGEBSDL yes usecharmm28parfile no cellBasisVector1 286.09 0.0 0.0 cellBasisVector2 0.0 143.045 0.0 cellBasisVector3 0.0 0.0 143.045 cellorigin 143.045 71.523 71.523 boundaryConditions Periodic #boundaryConditions Normal cellManager Cubic Integrator { # level 1 HybridMC { # cyclelength 10 # warmupcycles 5 # temperature 20.0 #} level 0 Leapfrog { timestep 2.49 # level 0 NoseNVTLeapfrog { # timestep 0.5 # temperature 300.0 # thermal 0.0 # bathPosition 10.0 # bathVelocity 10.0 force Bond, Angle # force Coulomb # -algorithm NonbondedCutoff # -switchingFunction C1 # -cutoff 8.75 force LennardJones -algorithm NonbondedCutoff -switchingFunction C2 -cutoff 6.09 -switchon 4.354 } }