#GCMC calcualtions for the clay units real atom_style full bond_style harmonic angle_style harmonic kspace_style ewald/disp 0.0001 pair_style lj/charmm/coul/long 8 10 pair_modify shift yes mix geometric special_bonds lj/coul 0.0 0.0 1.0 boundary p p p read_data test_org.data neighbor 2.5 bin neigh_modify every 1 delay 0 check yes dielectric 1.0 thermo_style custom evdwl ecoul epair emol elong etail ebond pe ke etail thermo 1 print "simulation ------*this is the minimization output integratior is steepest descent" minimize 1.0e-4 1.0e-6 100 5000 min_style cg reset_timestep 0 timestep 1.0 molecule 10 co2.txt group co2 molecule 10 molecule 11 co2_1.txt group wat molecule 11 compute_modify thermo_temp thermo yes velocity all create 298 1235678 dist uniform fix 3 all nvt temp 298.0 298.0 10.0 run 20 unfix 3 fix 4 co2 gcmc 10 1000 1000 0 29494 298.0 -0.5 0.1 mol 10 maxangle 180 pressure 0.15 fix 5 wat gcmc 10 1000 1000 0 23456 298.0 -0.5 0.1 mol 11 maxangle 180 pressure 0.15 thermo_style multi thermo_modify lost error dump 1 all xyz 20 test-gcmc-*.xyz run 20