In LAMMPS I am depositing H on Si surface. I want to calculate the dipole moment of the bonds created after deposition. However, I can see that LAMMPS calculate the overall dipole moments of Si and H chunks. Is there any way to see Dipole Moment of a specific bond? Also, I want to see how electric field affects the dipole moment and bond energy of the Si-H bond. How can I do that?
I have used:
units real
dimension 3
boundary p p f
atom_style hybrid sphere dipole
pair_style reax/c NULL
pair_coeff * * ffield2.txt Si H
compute cc1 all chunk/atom type
compute myChunk all dipole/chunk cc1
compute moment all dipole
variable dm equal c_moment
fix 6 all ave/time 100 1 100 c_myChunk[*] file tmp.out mode vector
fix parameter all qeq/reax 1 0.0 12.0 1e-6 param.qeq16
thermo_style custom step atoms vol press temp c_eatoms v_eb v_dm