LAMMPS 'input.' 7 atoms 6 bonds 1 angles 5 atom types 4 bond types 1 angle types -2.0 2.0 xlo xhi -2.0 2.0 ylo yhi -2.0 2.0 zlo zhi Masses 1 0.01528 2 5.8 3 5.8 4 0.20000 5 0.20000 Bond Coeffs 1 000.000000 0.2661 # Ow-Hw 2 000.000000 0.9750 # Ow-M 3 314.58732 0.0000 # MD DC-DP 4 157.29366 0.0000 # HD DC-DP Angle Coeffs 1 0.0 104.520000 # Hw-Ow-Hw Atoms 1 1 1 0.000 0.0 0.0 0.29838849310618387 2 1 2 0.000 0.0 0.0 0.03228849310618387 3 1 3 0.000 0.0 -0.7710267367136392 -0.29838849310618387 4 1 3 0.000 0.0 0.7710267367136392 -0.29838849310618387 5 1 4 -1.168 0.005 0.005 0.03728849310618387 6 1 5 0.584 -0.005 -0.7750267367136392 -0.29878849310618387 7 1 5 0.584 -0.005 0.7750267367136392 -0.29878849310618387 Bonds 1 1 1 2 2 2 1 3 3 2 1 4 4 3 2 5 5 4 3 6 6 4 4 7 Angles 1 1 3 1 4