# modified units real dimension 3 boundary p p p atom_style full bond_style harmonic angle_style harmonic kspace_style pppm 1.0e-4 # Atom Definition # Water read_data wat.data group Water type 1 2 # Cu lattice fcc 3.610 region Cu sphere 0 0 0 7 units box create_atoms 3 region Cu group Cu type 3 # pair interaction #sigma=32.0e-11 epsilon=108.0e-21 pair_style hybrid lj/cut/coul/long 32.0e-11 108.0e-21 lj/cut 32.0e-11 108.0e-21 pair_coeff 1 1 lj/cut/coul/long 32.0e-11 108.0e-21 pair_coeff 1 2 lj/cut/coul/long 32.0e-11 108.0e-21 pair_coeff 1 3 lj/cut 32.0e-11 108.0e-21 pair_coeff 2 2 lj/cut 32.0e-11 108.0e-21 pair_coeff 2 3 lj/cut/coul/long 32.0e-11 108.0e-21 pair_coeff 3 3 lj/cut/coul/long 32.0e-11 108.0e-21 bond_coeff 1 33.5315 3.3572 angle_coeff 1 2.181383 331.52 # setting fix 1 Water nvt temp 300.0 300.0 0.01 compute Tliq water temp compute Tpar water temp/partial 1 1 0 compute heat/flux compute temp/profile or compute 1 all temp thermo_style custom step (temp) c_Tliq c_Tpar etotal enthalpy pe press vol thermo 100 thermo_modify flush yes timestep 2.0 velocity water create 300.0 34239 run 60000