firststep 0 numsteps 10 seed 1234 outputfreq 10 restartfreq 1000 posfile bpti.pdb psffile bpti.psf parfile bpti.par temperature 0 #allenergiesfile bpti.out.energy boundaryConditions periodic cellBasisVector1 63.0 0.0 0.0 cellBasisVector2 0.0 50.0 0.0 cellBasisVector3 0.0 0.0 50.0 cellOrigin 0.0 0.0 0.0 cellManager Cubic cellsize 10 Integrator { level 0 Leapfrog { timestep 1 force Improper force Dihedral force Bond force Angle force LennardJones -switchingFunction C2 -algorithm NonbondedCutoff -switchon 0.1 -cutoff 10.0 force time Coulomb -algorithm FullEwald -correction -real -reciprocal -accuracy 1e-18 } }