#Ioncrystal Generator, (C) 2002, matthey@ii.uib.no, Jan 6 2003. #Autogenerated ProtoMol config file #ioncrystalGenerator 20288ca -levels 2 -mg -3d -temp 1e-3 -d 1.1e5 -w 2.5e-9 -s -p 0.2 20288 CA 40.08 1.0 numsteps 10 firststep 0 boundaryConditions Normal cellManager Cubic cellsize 500000 exclude none temperature 0.001 posfile 20288ca.pos.xyz #velfile 20288ca.vel.xyz psffile 20288ca.psf parfile 20288ca.par outputfreq 1 FINXYZPOSFILE 20288ca.out.fin.pos.xyz #FINXYZVELFILE 20288ca.out.fin.vel.xyz PAULOUTPUTFREQ 1 PAULHISTSIZE 0 PAULFILE 20288ca.out.paul #XYZPOSFILE 20288ca.out.trajectory.pos.xyz #XYZPOSOUTPUTFREQ 1000 #ALLENERGIESFILE 20288ca.out.energies usecharmm28parfile no seed 1234 Integrator { level 0 NoseNVTLeapfrog { timestep 1e+08 temperature 1e-05 thermal 1e-17 force compare time Coulomb -algorithm MultiGrid -interpolation Hermite -kernel C2 -s 500000 -levels 2 -h 250000 250000 250000 -order 6 -ratio 2 force compare time Coulomb -algorithm NonbondedSimpleFull force PaulTrap -omegaR 2.5e-09 -omegaZ 2.5e-09 } }