99 lines
1.4 KiB
Plaintext
99 lines
1.4 KiB
Plaintext
LAMMPS data file created from Tinker water_hexamer.xyz and hippo_water.prm files
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18 atoms
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12 bonds
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6 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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-2.517835 2.675716 xlo xhi
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-1.523041 2.01883 ylo yhi
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-1.734766 2.220847 zlo zhi
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Masses
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1 15.999
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2 1.008
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Atoms
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1 1 1 0 -1.502169 -0.191359 1.434927
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2 1 2 0 -0.601054 -0.596972 1.553718
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3 1 2 0 -2.006698 -0.422327 2.219847
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4 2 1 0 -1.744575 -0.382348 -1.309144
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5 2 2 0 -1.888941 -0.479653 -0.347624
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6 2 2 0 -2.516835 -0.766765 -1.733766
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7 3 1 0 -0.560409 2.017830 -0.121984
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8 3 2 0 -0.947720 1.533567 0.625228
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9 3 2 0 -0.989831 1.592736 -0.877419
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10 4 1 0 0.964803 -1.165765 1.439987
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11 4 2 0 0.979557 -1.522041 0.527833
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12 4 2 0 1.542224 -0.393692 1.344373
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13 5 1 0 0.974705 -1.401503 -1.335970
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14 5 2 0 0.065161 -1.118951 -1.522886
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15 5 2 0 1.470709 -0.570933 -1.277710
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16 6 1 0 2.002280 1.057824 -0.124502
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17 6 2 0 1.141637 1.532266 -0.140121
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18 6 2 0 2.674716 1.735342 -0.237995
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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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5 1 7 8
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6 1 7 9
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7 1 10 11
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8 1 10 12
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9 1 13 14
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10 1 13 15
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11 1 16 17
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12 1 16 18
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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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3 1 8 7 9
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4 1 11 10 12
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5 1 14 13 15
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6 1 17 16 18
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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 0 107.7 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 0.0 0.0
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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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7 1
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8 2
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9 2
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10 1
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11 2
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12 2
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13 1
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14 2
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15 2
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16 1
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17 2
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18 2
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