LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Wed Dec 29 19:02:06 +0530 2021 64800 atoms 80700 bonds 148400 angles 262900 dihedrals 4 atom types 4 bond types 10 angle types 13 dihedral types -174.755005 175.244995 xlo xhi -174.746002 175.253998 ylo yhi -174.828499 175.171501 zlo zhi Pair Coeffs 1 0.07 3.55 # C 2 0.03 2.42 # H 3 0.21 2.96 # O 4 0.25 3.55 # S Bond Coeffs 1 546 1.34 # C-C 2 734 1.08 # C-H 3 1040 1.229 # C-O 4 250 1.70 # C-S Angle Coeffs 1 70.00 113 # C-C-C 2 35.00 123 # C-C-H 3 160.0 120.4 # C-C-O 4 70.00 110 # C-C-S 5 166.0 116.9 # C-O-C 6 70.00 92 # C-S-C 7 35.00 106 # H-C-H 8 70.00 109.5 # H-C-O 9 35.00 120 # H-C-S 10 166.0 123.4 # O-C-O Dihedral Coeffs 1 0.0000 7.2500 0.0000 0.0000 # C-C-C-C 2 0.0000 7.2500 0.0000 0.0000 # C-C-C-H 3 -0.227 1.228 -0.694 0.0000 # C-C-C-O 4 0.0000 7.2500 0.0000 0.0000 # C-C-C-S 5 4.669 5.124 0.0000 0.0000 # C-C-O-C 6 0.0000 7.2500 0.0000 0.0000 # C-C-S-C 7 0.0000 0.0000 0.3000 0.0000 # H-C-C-H 8 0.0000 0.0000 0.0000 0.0000 # H-C-C-O 9 0.0000 7.2500 0.0000 0.0000 # H-C-C-S 10 0.000 0.0000 0.198 0.0000 # H-C-O-C 11 0.0000 7.250 0.0000 0.0000 # H-C-S-C 12 0.0000 5.124 0.0000 0.0000 # O-C-O-C 13 0.0000 7.250 0.0000 0.0000 # S-C-C-S Masses 1 12.010700 # C 2 1.007940 # H 3 15.999400 # O 4 32.064999 # S NOTE: I deleted rest of the things to reduce the file size. I will send if you need that sir.