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lammps/examples/USER/fep/CC-CO/mols/CC-CO.zmat

15 lines
338 B
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CC->CO
1 C-CO
2 C-D 1 1.529
3 H-D 2 1.090 1 109.5
4 H-D 2 1.090 1 109.5 3 120.0
5 H-D 2 1.090 1 109.5 3 240.0
6 H-H1 1 1.090 2 109.5 3 180.0
7 H-H1 1 1.090 2 109.5 4 180.0
8 H-H1 1 1.090 2 109.5 5 180.0
9 OHD- 1 1.410 2 1.0 3 0.0
10 HOD- 9 0.945 1 109.5 2 180.0
CC-CO.ff