#Ioncrystal Generator, (C) 2002, matthey@ii.uib.no, Aug 21 2002.
#Autogenerated ProtoMol config file
#ioncrystalGenerator 100000ca -3d -temp 1e-3 -d 1.3e5 -w 2.5e-9 -s -p 0.2 100000 CA 40.08 1.0 
numsteps 10000
firststep 0

boundaryConditions Normal
cellManager Cubic
cellsize 500000
exclude none

temperature 0.001
posfile 100000ca.pos.xyz
#velfile 100000ca.vel.xyz 

psffile 100000ca.psf
parfile 100000ca.par

outputfreq 1
FINXYZPOSFILE     100000ca.out.fin.pos.xyz
#FINXYZVELFILE     100000ca.out.fin.vel.xyz
PAULOUTPUTFREQ 1
PAULHISTSIZE 0
PAULFILE          100000ca.out.paul
XYZPOSFILE 100000ca.out.trajectory.pos.xyz
XYZPOSOUTPUTFREQ 100
#ALLENERGIESFILE   100000ca.out.energies

usecharmm28parfile no
seed 1234

Integrator {
  level 0 NoseNVTLeapfrog {
      timestep 100000000
      temperature 1e-5
      thermal 1e-16
    force  time Coulomb -algorithm MultiGrid -interpolation Hermite -kernel C3 
          -s 1000000 -levels 3 -h 250000 250000 250000 -order 6 -ratio 2
#    force compare time Coulomb -algorithm NonbondedSimpleFull
    force  PaulTrap -omegaR 2.5e-09 -omegaZ 2.5e-09
  }
}