#
# Optimized LennardJones and Coulomb
# by combining  LennardJones and direct
# part of multi grid, where the direct part
# uses a look-up-table.
#
firststep 0
numsteps 10

exclude scaled1-4

seed 1234

posfile bpti.pdb
psffile bpti.psf
parfile bpti.par
temperature 0

outputfreq 10
#allenergiesfile bpti.out.energy

boundaryConditions Normal
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 5

Integrator {
  level 0 Leapfrog {
        timestep 1
    force Improper 
    force Dihedral 
    force Bond 
    force Angle 
    force time LennardJones CoulombMultiGridDirectTable 
        -switchingFunction C2 
        -kernel C3 
        -switchingFunction Cutoff 
        -algorithm NonbondedCutoff
	-switchon 0.1
        -cutoff 10.0
	-s 10
    force time Coulomb 
        -algorithm MultiGrid 
        -interpolation Hermite 
        -kernel C3  
        -smooth 
        -correction
        -levels 2
        -s 10
        -order 6
        -ratio 2
        -h 3 3 3
        -origin 0 0 0
  }
}