LAMMPS data file via write_data, version 2 Aug 2023, timestep = 907, units = real

10 atoms
3 atom types
4 bonds
1 bond types

-3.094441125826785 3.094441125826785 xlo xhi
-1.78657656588506 1.78657656588506 ylo yhi
-2.446087020063878 2.446087020063878 zlo zhi
-2.8974914046286144e-08 2.4478628404049963e-06 -3.235462673854151e-08 xy xz yz

Atom Type Labels

1 IHOP
2 OCA2
3 CAO2

Bond Type Labels

1 OCA2-IHOP

Angle Type Labels


Dihedral Type Labels


Improper Type Labels


Masses

1 1.008
2 15.9994
3 40.08

Pair Coeffs # lj/cut/coul/long

1 0 0.00017818
2 0.25 3.19833
3 0.2 2.63706

Bond Coeffs # harmonic

1 520 0.88

Atoms # full

1 1 3 1.7 3.094437801779841 1.7865521086029579 -2.446087017861686 -1 -1 0
2 1 2 -1.32 -2.062964148295595 -2.4459642935958925e-05 -1.2308421077946334 0 0 0
3 1 1 0.47 -2.062964023524242 -2.415229941088448e-05 -0.3159692232281537 0 0 0
4 1 2 -1.32 -1.0314811613136765 1.786551260303683 1.230842106487044 0 -1 -1
5 1 1 0.47 -1.0314813153660949 1.786550949644545 0.3159692215727863 0 -1 -1
6 1 2 -1.32 1.0314769610337935 1.7865512962839454 -1.2308421044062516 0 -1 0
7 1 1 0.47 1.0314770803461144 1.7865509771318318 -0.31596921991337856 0 -1 0
8 1 3 1.7 -8.614454851674225e-07 -2.5308240854116093e-05 2.4460870188942856 0 0 -1
9 1 2 -1.32 2.0629599774645486 -2.4495418768477606e-05 1.2308421065005977 -1 0 -1
10 1 1 0.47 2.0629598227484296 -2.416873950950027e-05 0.31596922140085404 -1 0 -1

Velocities

1 -1.0553684040061312e-09 -1.041268345265248e-08 4.663376969176167e-10
2 6.661938711075113e-09 -9.316360857881535e-09 0.00013705189143065177
3 7.1421673718606944e-09 -1.8978793306873493e-08 0.00010141615239680842
4 -7.181686321777953e-09 9.939453458212716e-09 -0.00013705127186843105
5 -6.462614854307656e-09 1.8898084509069288e-08 -0.00010141690487183304
6 5.734527365743348e-09 1.210241219124744e-08 0.00013705099716058948
7 7.355426643129032e-09 1.817623653869321e-08 0.00010141757395366753
8 8.159983600552843e-10 1.0487985958279076e-08 -2.002635549696891e-10
9 -6.418838040470873e-09 -1.1553709062477913e-08 -0.0001370503331076664
10 -6.216396690343084e-09 -1.96106860826089e-08 -0.00010141861992937133

Bonds

1 1 2 3
2 1 4 5
3 1 6 7
4 1 9 10