LAMMPS data file via write_data, version 2 Aug 2023, timestep = 790, units = real 48 atoms 3 atom types 32 bonds 1 bond types 48 angles 1 angle types -3.601717905714393 3.601717905714393 xlo xhi -3.47654628472703 3.47654628472703 ylo yhi -6.185975998385349 6.185975998385349 zlo zhi 5.236386024691016e-14 1.1088520855487388e-13 2.8675432053107775e-14 xy xz yz Atom Type Labels 1 IOCS 2 ISCS 3 ICA_G Bond Type Labels 1 ISCS-IOCS Angle Type Labels 1 IOCS-ISCS-IOCS Dihedral Type Labels Improper Type Labels Masses 1 15.9994 2 32.06 3 40.08 Pair Coeffs # lj/cut/coul/long 1 0.12 3.02906 2 0.3 3.74177 3 0.22 2.76179 Bond Coeffs # harmonic 1 380 1.505 Angle Coeffs # charmm 1 170 109.5 0 0 Atoms # full 1 1 2 0.5 -1.800858973464893 3.4765462747883755 -5.186342453621287 0 -1 0 2 1 1 -0.55 -1.8008589734649096 2.2749505634012546 -6.044800430076748 0 -1 0 3 1 1 -0.55 -3.0040046068298447 3.4765462747883933 -4.324992970297293 0 -1 0 4 1 1 -0.55 -0.5977133400999151 3.4765462747883773 -4.324992970297318 0 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7 11 9 1 13 14 10 1 13 15 11 1 13 16 12 1 13 17 13 1 19 20 14 1 19 21 15 1 19 22 16 1 19 23 17 1 25 26 18 1 25 27 19 1 25 28 20 1 25 29 21 1 31 32 22 1 31 33 23 1 31 34 24 1 31 35 25 1 37 38 26 1 37 39 27 1 37 40 28 1 37 41 29 1 43 44 30 1 43 45 31 1 43 46 32 1 43 47 Angles 1 1 2 1 3 2 1 2 1 4 3 1 2 1 5 4 1 3 1 4 5 1 3 1 5 6 1 4 1 5 7 1 8 7 9 8 1 8 7 10 9 1 8 7 11 10 1 9 7 10 11 1 9 7 11 12 1 10 7 11 13 1 14 13 15 14 1 14 13 16 15 1 14 13 17 16 1 15 13 16 17 1 15 13 17 18 1 16 13 17 19 1 20 19 21 20 1 20 19 22 21 1 20 19 23 22 1 21 19 22 23 1 21 19 23 24 1 22 19 23 25 1 26 25 27 26 1 26 25 28 27 1 26 25 29 28 1 27 25 28 29 1 27 25 29 30 1 28 25 29 31 1 32 31 33 32 1 32 31 34 33 1 32 31 35 34 1 33 31 34 35 1 33 31 35 36 1 34 31 35 37 1 38 37 39 38 1 38 37 40 39 1 38 37 41 40 1 39 37 40 41 1 39 37 41 42 1 40 37 41 43 1 44 43 45 44 1 44 43 46 45 1 44 43 47 46 1 45 43 46 47 1 45 43 47 48 1 46 43 47