63 lines
805 B
Plaintext
63 lines
805 B
Plaintext
LAMMPS data file created from Tinker water_dimer.xyz and amoeba_water.prm files
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6 atoms
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4 bonds
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2 angles
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2 atom types
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1 bond types
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1 angle types
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-1.463996 0.933234 xlo xhi
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-0.756549 0.75612 ylo yhi
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-0.009705 2.935934 zlo zhi
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Masses
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1 15.995
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2 1.008
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Atoms
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1 1 1 0 -0.024616 -0.001154 -0.003748
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2 1 2 0 -0.244211 -0.000666 0.933978
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3 1 2 0 0.932234 -0.000406 -0.008705
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4 2 1 0 -0.892721 0.000120 2.773674
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5 2 2 0 -1.462996 0.755120 2.933870
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6 2 2 0 -1.461809 -0.755549 2.934934
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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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3 1 4 5
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4 1 4 6
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Angles
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1 1 2 1 3
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2 1 5 4 6
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Bond Coeffs
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1 0.9572 556.85 -1419.9675 2112.20165625
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Angle Coeffs
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1 0 1 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
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BondAngle Coeffs
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1 0.0 0.0 0.0 0.0
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UreyBradley Coeffs
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1 -7.6 1.5537
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Tinker Types
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1 1
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2 2
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3 2
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4 1
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5 2
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6 2
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