variable mu index -9.5 variable disp index 0.5 variable temp index 298.0 units real atom_style full boundary p p p kspace_style pppm 0.0001 kspace_modify gewald 0.29 pair_style hybrid lj/cut/coul/long 16 16 tersoff lj/cut 14 pair_modify tail yes bond_style harmonic angle_style harmonic dihedral_style none read_data CNT.data extra/atom/types 2 extra/bond/types 1 & extra/angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 molecule h2omol spce.txt offset 1 1 1 1 0 region mycylinder cylinder z 0 0 6.0 -5.0 55 side out units box create_atoms 0 random 10 123123 mycylinder mol h2omol 464563 units box #parameter #CNT pair_coeff * * tersoff C.tersoff C NULL NULL #SPC/E water pair_coeff 2 2 lj/cut/coul/long 0.155394259 3.16555789 pair_coeff 3 3 lj/cut/coul/long 0.0000 0.0000 pair_coeff 2 3 lj/cut/coul/long 0.000 0.0000 #Universal Force Field for the interaction CNT and water pair_coeff 1 2 lj/cut 0.079372539 3.2707633 pair_coeff 1 3 lj/cut 0.06797058 2.97004655 bond_coeff 1 0 1.4 bond_coeff 2 1000 1.0 angle_coeff 1 0 120 angle_coeff 2 100 109.47 mass 1 12.011 mass 2 15.9994 mass 3 1.008 #settings group CNT type 1 group h2o type 2 3 neighbor 2.0 bin neigh_modify delay 0 every 1 check yes velocity all create ${temp} 54654 timestep 1.0 thermo 100 minimize 1e-4 1e-6 5000 10000 reset_timestep 0 write_data minimization.data fix mynvt all nvt temp ${temp} ${temp} 100 compute_modify thermo_temp dynamic/dof yes compute_modify mynvt_temp dynamic/dof yes # gcmc variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) fix wshake h2o shake 0.0001 50 1 b 2 a 2 mol h2omol fix mygcmc h2o gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2omol& tfac_insert ${tfac} group h2o shake wshake # output dump 1 all custom 1 1.dump id type xs ys zs ix iy iz thermo_style custom step temp press pe ke density atoms thermo 1 run 10000