numsteps 100000 firststep 0 temperature 0.0 cellsize 6.5 boundaryConditions Normal cellManager Cubic exclude none posfile 3mg7ca.pos.xyz #velfile 3mg7ca.vel.xyz psffile 3mg7ca.psf parfile 3mg7ca.par outputfreq 1000 FINXYZPOSFILE 3mg7ca.out.fin.pos.xyz #finXYZVELFILE 3mg7ca.out.fin.vel.xyz #DCDFILE 3mg7ca.out.trajectory.pos.dcd #ALLENERGIESFILE 3mg7ca.out.energies PAULFILE 3mg7ca.out.paul PAULHISTSIZE 0 #XYZFORCESFILE 3mg7ca.out.forces #RESTARTFILE 3mg7ca.out.restart #restartfreq 5000 usecharmm28parfile no seed 1234 Integrator { level 0 Leapfrog { timestep 1000000.0 force Coulomb -algorithm NonbondedSimpleFull force PaulTrap -omegaR 2.5e-9 -omegaZ 2.5e-9 force Friction -k -0.00001 } }