Dear LAMMPS users,

I have a system that contains two groups of atoms - A and B (please see below). I would like to compute and output the energies (ebond, eangle edihed, evdwl and ecoul) of each group separately. I looked at the different compute options but could not find the right ones. Could anybody please tell me any command in LAMMPS that I can use?

Thank you!

Kind regards

Tan Vu Bui

#input file:

read_data Data.lmpdat

group A id <= 4500

group B id > 4500

# bond

bond_style harmonic

bond_coeff 1 350 1.53 # C:C

bond_coeff 2 350 1.09 # C:H

bond_coeff 3 350 1.37 # F:C

…

# angle

angle_style cosine/squared

angle_coeff 1 66.67 120

angle_coeff 2 56.25 109.471

angle_coeff 3 54.5 106.7

…

# dihedrals

dihedral_style harmonic

dihedral_coeff 1 1 1 3

dihedral_coeff 2 1 1 3

dihedral_coeff 3 0.5 -1 6

…

# pairwise

pair_style hybrid/overlay lj/cut/coul/cut 10 hbond/dreiding/lj 4 2.2 3.5 90

pair_coeff 1 1 lj/cut/coul/cut 0.0238 3.473

pair_coeff 2 2 lj/cut/coul/cut 0.0181 3.093

pair_coeff 3 3 lj/cut/coul/cut 0.0038 2.846

pair_coeff 4 4 lj/cut/coul/cut 0.0194 3.263

…

pair_coeff 1 2 hbond/dreiding/lj 3 i 9.5 2.75 4 2.2 3.5 90

pair_coeff 1 4 hbond/dreiding/lj 3 i 9.5 2.75 4 2.2 3.5 90

…