#Input file for CO2 boundary p p p units lj atom_style full read_data initial.conf mass 1 12.0107 mass 2 15.9994 pair_style lj/charmm/coul/long 16.0 18.0 18.0 kspace_style pppm 5.0e-5 pair_coeff 1 1 0.0023266827 2.800 pair_coeff 1 2 0.0039798693 2.925 pair_coeff 2 2 0.0068077011 3.050 velocity all create 300.0 234324324 dist gaussian mom yes rot yes thermo_style multi thermo 100 thermo_modify norm no fix 1 all rigid molecule torque * off off off fix 2 all langevin 300.0 300.0 0.1 812952 #dump 1 all dcd 50 co2.dcd #dump_modify 1 unwrap yes timestep 0.001 run 1000