#
# Optimized LennardJones and Coulomb
# by combining LennardJones and direct
# part of multi grid.
#

firststep 0
numsteps 1000

exclude scaled1-4

seed 1234

posfile alan_wb10_mineq.pdb
psffile alan_wb10.psf
parfile par_all27_prot_lipid.inp
temperature 310

boundaryConditions periodic
cellBasisVector1     25.1        0.0         0.0
cellBasisVector2     0.0          24.5       0.0
cellBasisVector3     0.0          0.0         23.0
cellOrigin           -0.342      -0.137     -0.288

cellManager Cubic
cellsize 5

Integrator {
  level 0 LangevinImpulse {
        timestep 1
        temperature 310
        gamma 91
    force Improper 
    force Dihedral 
    force Bond 
    force Angle 
    Force LennardJones CoulombEwaldReal
      -switchingFunction Cn    # For LJ
      -switchingFunction Cutoff # For CoulombEwaldReal
      -algorithm NonbondedCutoff # For both forces

      -switchon 8.0            # Cn swf switch on
      -switchoff 10.0           # Cn swf switch off
      -n 2                     # swf order
      -cutoff 10  # Cn swf cutoff

      -alpha 0.275106390571206 # Ewald Splitting
      -cutoff 10  # cutoff swf cutoff

      -cutoff 10  # algorithm cutoff

    force Coulomb 
         -algorithm PMEwald
         -reciprocal 
         -correction 
         -interpolation BSpline
         -gridsize   16 18 16
         -cutoff  10
  }
}

# OUTPUTS

outputfreq 100

allenergiesfile alanine.out.energy

finXYZPosFile alanine.out.fin.pos.xyz
finXYZVelFile alanine.out.fin.vel.xyz
finPDBPosFile alanine.out.fin.pdb

dcdfile alanine.out.dcd