#
# Optimized LennardJones and Coulomb by combination
#
firststep 0
numsteps 1000000

# Constraints
angularMomentum 10000
comMotion 10000
exclude scaled1-4
#shake true

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 Coulomb
          -switchingFunction C2 # For LJ
          -switchingFunction Cn # For Coulomb
          -algorithm NonbondedCutoff # For both forces
          -switchon 8.0 	# LJ
	  -cutoff 10 		# LJ Cn swf cutoff
          -switchon 0		# Col
          -n 2			# Col
	  -cutoff 10 		# Col Cn swf cutoff
          -cutoff 10		# algorithm cutoff
  }
}

outputfreq 1000

allenergiesfile alanine.out.energy

dcdfile alanine.out.dcd

finPDBPosFile alanine.out.fin.pdb