186 lines
5.6 KiB
Plaintext
186 lines
5.6 KiB
Plaintext
LAMMPS data file from msi2lmp v3.8 for naphthalene-class1
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18 atoms
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19 bonds
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30 angles
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44 dihedrals
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10 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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2 improper types
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0.064669444 20.064669444 xlo xhi
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-20.061369444 -0.061369444 ylo yhi
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-20.006684444 -0.006684444 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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2 0.3700 -1 2
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Atoms
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1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000
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2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000
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3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000
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4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000
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5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000
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6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000
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7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000
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8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000
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9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000
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10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000
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11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000
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12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000
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13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000
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14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000
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15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000
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16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000
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17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000
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18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000
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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 8 3
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6 2 4 5
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7 1 9 4
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8 2 5 6
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9 2 5 11
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10 2 6 7
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11 2 6 14
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12 1 10 7
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13 2 11 12
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14 1 15 11
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15 2 12 13
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16 1 16 12
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17 2 13 14
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18 1 17 13
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19 1 18 14
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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 8 3 2
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6 1 8 3 4
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7 2 3 4 5
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8 1 9 4 3
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9 1 9 4 5
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10 2 4 5 6
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11 2 4 5 11
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12 2 6 5 11
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13 2 5 6 7
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14 2 5 6 14
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15 2 7 6 14
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16 2 2 7 6
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17 1 10 7 2
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18 1 10 7 6
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19 2 5 11 12
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20 1 15 11 5
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21 1 15 11 12
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22 2 11 12 13
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23 1 16 12 11
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24 1 16 12 13
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25 2 12 13 14
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26 1 17 13 12
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27 1 17 13 14
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28 2 6 14 13
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29 1 18 14 6
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30 1 18 14 13
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Dihedrals
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1 1 1 2 3 4
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2 2 1 2 3 8
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3 3 7 2 3 4
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4 1 8 3 2 7
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5 1 1 2 7 6
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6 2 1 2 7 10
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7 3 3 2 7 6
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8 1 10 7 2 3
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9 3 2 3 4 5
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10 1 9 4 3 2
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11 1 8 3 4 5
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12 2 8 3 4 9
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13 3 3 4 5 6
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14 3 3 4 5 11
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15 1 9 4 5 6
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16 1 9 4 5 11
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17 3 4 5 6 7
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18 3 4 5 6 14
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19 3 11 5 6 7
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20 3 11 5 6 14
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21 3 4 5 11 12
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22 1 15 11 5 4
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23 3 6 5 11 12
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24 1 15 11 5 6
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25 3 5 6 7 2
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26 1 10 7 6 5
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27 3 14 6 7 2
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28 1 10 7 6 14
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29 3 5 6 14 13
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30 1 18 14 6 5
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31 3 7 6 14 13
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32 1 18 14 6 7
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33 3 5 11 12 13
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34 1 16 12 11 5
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35 1 15 11 12 13
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36 2 15 11 12 16
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37 3 11 12 13 14
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38 1 17 13 12 11
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39 1 16 12 13 14
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40 2 16 12 13 17
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41 3 12 13 14 6
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42 1 18 14 13 12
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43 1 17 13 14 6
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44 2 17 13 14 18
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Impropers
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1 1 1 2 3 7
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2 1 8 3 4 2
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3 1 9 4 5 3
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4 2 4 5 6 11
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5 2 5 6 7 14
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6 1 10 7 6 2
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7 1 15 11 12 5
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8 1 16 12 13 11
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9 1 17 13 14 12
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10 1 18 14 13 6
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