simulation/aspirin_md_example.xyz

21

C       2.368705570000000     -0.458267400000000      0.204588390000000
C       0.755129040000000      1.850905660000000      0.352121050000000
C       2.940165240000000      0.760422530000000      0.314712170000000
C       2.188405170000000      1.949390540000000      0.365604930000000
C      -3.442281100000000      1.081146890000000      0.434123210000000
C       0.971766490000000     -0.561967170000000      0.182487940000000
C       0.190416000000000      0.618848050000000      0.260033020000000
O      -0.828086490000000     -2.130817100000000      0.349807400000000
O      -2.104966120000000      0.897440060000000     -1.559163820000000
O       1.107738420000000     -2.670347820000000     -0.803772270000000
C       0.311256750000000     -1.831915390000000     -0.019072980000000
C      -2.197624830000000      0.754879230000000     -0.384814580000000
O      -1.177108810000000      0.468654000000000      0.509495690000000
H       0.484544310000000     -3.419121170000000     -0.704209680000000
H       3.011381280000000     -1.361226350000000      0.111199960000000
H       0.152604750000000      2.723775950000000      0.720188250000000
H       3.917523670000000      0.667703820000000      0.581245020000000
H       2.705387900000000      2.979703000000000      0.624969370000000
H      -3.926451680000000      0.082576380000000      0.707555830000000
H      -3.297115060000000      1.484677460000000      1.522445050000000
H      -4.074876450000000      1.761083060000000     -0.069742520000000