136 lines
3.7 KiB
Plaintext
136 lines
3.7 KiB
Plaintext
LAMMPS data file from msi2lmp v3.8 for benzene-class1
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12 atoms
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12 bonds
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18 angles
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24 dihedrals
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6 impropers
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2 atom types
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2 bond types
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2 angle types
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3 dihedral types
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1 improper types
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-0.014180000 9.985820000 xlo xhi
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-0.000000000 10.000000000 ylo yhi
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-10.000000000 0.000000000 zlo zhi
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Masses
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1 1.007970
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2 12.011150
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Pair Coeffs
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1 0.0380000011 2.4499714540
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2 0.1479999981 3.6170487995
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Bond Coeffs
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1 363.4164 1.0800
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2 480.0000 1.3400
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Angle Coeffs
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1 37.0000 120.0000
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2 90.0000 120.0000
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Dihedral Coeffs
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1 3.0000 -1 2
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2 3.0000 -1 2
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3 3.0000 -1 2
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Improper Coeffs
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1 0.3700 -1 2
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Atoms
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1 1 1 0.102000 2.500000000 5.000000000 -5.000000000
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2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000
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3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000
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4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000
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5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000
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6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000
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7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000
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8 1 1 0.102000 7.471640000 5.000000000 -5.000000000
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9 1 1 0.102000 3.742910000 7.152785000 -5.000000000
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10 1 1 0.102000 6.228730000 7.152785000 -5.000000000
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11 1 1 0.102000 6.228730000 2.847215000 -5.000000000
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12 1 1 0.102000 3.742910000 2.847215000 -5.000000000
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Bonds
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1 1 1 2
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2 2 2 3
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3 2 2 7
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4 2 3 4
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5 1 9 3
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6 2 4 5
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7 1 10 4
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8 1 8 5
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9 2 5 6
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10 2 6 7
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11 1 11 6
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12 1 12 7
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Angles
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1 1 1 2 3
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2 1 1 2 7
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3 2 3 2 7
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4 2 2 3 4
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5 1 9 3 2
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6 1 9 3 4
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7 2 3 4 5
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8 1 10 4 3
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9 1 10 4 5
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10 1 8 5 4
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11 2 4 5 6
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12 1 8 5 6
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13 2 5 6 7
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14 1 11 6 5
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15 1 11 6 7
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16 2 2 7 6
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17 1 12 7 2
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18 1 12 7 6
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Dihedrals
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1 1 1 2 3 4
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2 2 1 2 3 9
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3 3 7 2 3 4
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4 1 9 3 2 7
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5 1 1 2 7 6
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6 2 1 2 7 12
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7 3 3 2 7 6
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8 1 12 7 2 3
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9 3 2 3 4 5
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10 1 10 4 3 2
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11 1 9 3 4 5
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12 2 9 3 4 10
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13 1 8 5 4 3
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14 3 3 4 5 6
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15 2 10 4 5 8
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16 1 10 4 5 6
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17 3 4 5 6 7
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18 1 11 6 5 4
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19 1 8 5 6 7
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20 2 8 5 6 11
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21 3 5 6 7 2
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22 1 12 7 6 5
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23 1 11 6 7 2
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24 2 11 6 7 12
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Impropers
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1 1 1 2 3 7
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2 1 9 3 4 2
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3 1 10 4 5 3
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4 1 8 5 4 6
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5 1 11 6 7 5
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6 1 12 7 6 2
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