units real atom_style full dimension 3 boundary p p p neigh_modify delay 0 every 1 check yes region total block 0 480 0 43 0 40 units box create_box 4 total bond/types 3 angle/types 4 dihedral/types 4 extra/bond/per/atom 6 extra/dihedral/per/atom 4 extra/angle/per/atom 7 extra/special/per/atom 6 #--------Methane info------------- molecule methane meth.data bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid opls pair_style hybrid lj/cut/coul/long 10.0 10.0 pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 kspace_style pppm 0.0001 kspace_modify gewald 0.15935 force 0.0215725 #--------------CO2 info-------------- molecule co2 co2.data bond_style harmonic angle_style harmonic pair_style lj/cut/coul/long 10 10 special_bonds lj/coul 0 0 0 kspace_style pppm 1.0e-5 kspace_modify gewald 0.258768 force 1.01877e-05 #---------------define groups------------------------------- group meth type 1 2 group co2 type 3 4 #-------------masses---------------- mass 1 12.0 mass 2 1.008 mass 3 12.0 mass 4 15.9994 region R block 440 480 0 43 0 40 units box side in region L block 0 40 0 43 0 40 units box side in timestep 2 restart 50000 restart.* compute Tfluid meth temp compute_modify Tfluid dynamic yes compute Tfluid2 co2 temp compute_modify Tfluid2 dynamic yes thermo 100 compute_modify thermo_temp dynamic yes fix LL co2 gcmc 10 100 100 0 29494 300.0 -1 0.5 mol co2 pressure 80 region L fix RR meth gcmc 10 100 100 0 29494 300.0 -1 0.5 mol methane pressure 80 region R dump traj all xyz 10 TrajectoryPdfn.xyz thermo_style custom step atoms temp press fix nh co2 nvt temp 300 300 100 fix_modify nh temp Tfluid2 fix rr meth nvt temp 300 300 100 fix_modify rr temp Tfluid run 1000