firststep 0

numsteps 10

cellsize 5.5

outputfreq 10
restartfreq 1000      
temperature 0
seed 1234

#posfile bpti.pdb
#psffile bpti.psf
#parfile bpti.par

allenergiesfile lf.PME.pb.energies

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

Integrator {
  level 0 Leapfrog {
        timestep 1
    force Improper 
    force Dihedral 
    force Bond 
    force Angle 
    force LennardJones 
        -algorithm NonbondedCutoff
	-switchingFunction C2 
	-switchon 0.1
        -cutoff 10.0
    force compare time Coulomb 
	  -algorithm PMEwald 
	  -real -reciprocal  -correction  
	  -interpolation BSpline 
          -accuracy 1e-8
          -gridsize 60 48 48
          -order 8
          -cutoff 11  
    force compare time Coulomb 
          -algorithm FullEwald -correction -real -reciprocal
          -accuracy 1e-18

  }
}
