180 lines
5.2 KiB
Plaintext
180 lines
5.2 KiB
Plaintext
LAMMPS data file from msi2lmp v3.8 for benzene-class2
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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 0.0230000000 2.8780000000
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2 0.0680000000 3.9150000000
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Bond Coeffs
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1 1.0982 372.8251 -803.4526 894.3173
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2 1.4170 470.8361 -627.6179 1327.6345
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Angle Coeffs
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1 117.9400 35.1558 -12.4682 0.0000
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2 118.9000 61.0226 -34.9931 0.0000
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Dihedral Coeffs
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1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000
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2 0.0000 0.0000 2.3500 0.0000 0.0000 0.0000
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3 8.3667 0.0000 1.2000 0.0000 0.0000 0.0000
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Improper Coeffs
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1 4.8912 0.0000
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BondBond Coeffs
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1 1.0795 1.0982 1.4170
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2 68.2856 1.4170 1.4170
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BondAngle Coeffs
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1 24.2183 20.0033 1.0982 1.4170
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2 28.8708 28.8708 1.4170 1.4170
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AngleAngle Coeffs
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1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400
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AngleAngleTorsion Coeffs
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1 -4.8141 117.9400 118.9000
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2 0.3598 117.9400 117.9400
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3 0.0000 118.9000 118.9000
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EndBondTorsion Coeffs
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1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170
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2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982
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3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170
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MiddleBondTorsion Coeffs
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1 0.0000 -1.1521 0.0000 1.4170
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2 0.0000 4.8228 0.0000 1.4170
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3 27.5989 -2.3120 0.0000 1.4170
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BondBond13 Coeffs
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1 0.0000 1.0982 1.4170
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2 0.0000 1.0982 1.0982
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3 0.0000 1.4170 1.4170
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AngleTorsion Coeffs
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1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000
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2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400
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3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
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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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