forked from lijiext/lammps
63 lines
550 B
Plaintext
63 lines
550 B
Plaintext
# CO2 molecule file. TraPPE model.
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3 atoms
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2 bonds
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1 angles
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Coords
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1 1.12456 0.09298 1.27452
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2 1.53683 0.75606 1.89928
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3 0.49482 0.56390 0.65678
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Types
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1 1
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2 2
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3 2
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Charges
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1 -0.8472
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2 0.4236
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3 0.4236
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Bonds
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1 1 1 2
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2 1 1 3
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Angles
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1 1 2 1 3
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Shake Flags
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1 1
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2 1
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3 1
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Shake Atoms
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1 1 2 3
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2 1 2 3
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3 1 2 3
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Shake Bond Types
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1 1 1 1
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2 1 1 1
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3 1 1 1
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Special Bond Counts
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1 2 0 0
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2 1 1 0
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3 1 1 0
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Special Bonds
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1 2 3
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2 1 3
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3 1 2
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