259 lines
7.8 KiB
Plaintext
259 lines
7.8 KiB
Plaintext
LAMMPS data file from msi2lmp v3.8 for phen3_cff97-class1
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23 atoms
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23 bonds
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39 angles
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54 dihedrals
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7 impropers
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7 atom types
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9 bond types
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16 angle types
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19 dihedral types
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3 improper types
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-0.983345032 4.119415522 xlo xhi
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-6.480008125 2.846019268 ylo yhi
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-3.215474367 1.416701555 zlo zhi
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Masses
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1 14.006700
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2 1.007970
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3 12.011150
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4 1.007970
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5 12.011150
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6 15.999400
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7 12.011150
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Pair Coeffs
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1 0.1669999743 3.5012320066
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2 0.0000000000 0.0000000000
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3 0.1599999990 3.4745050026
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4 0.0380000011 2.4499714540
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5 0.1479999981 3.6170487995
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6 0.2280000124 2.8597848722
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7 0.1479999981 3.6170487995
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Bond Coeffs
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1 356.5988 1.4700
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2 457.4592 1.0260
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3 340.6175 1.1050
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4 283.0924 1.5200
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5 322.7158 1.5260
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6 540.0000 1.2500
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7 283.0924 1.5100
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8 480.0000 1.3400
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9 363.4164 1.0800
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Angle Coeffs
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1 41.6000 110.0000
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2 36.0000 105.5000
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3 57.3000 109.5000
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4 50.0000 109.5000
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5 50.0000 109.5000
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6 45.0000 109.5000
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7 44.4000 110.0000
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8 46.6000 110.5000
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9 68.0000 120.0000
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10 145.0000 123.0000
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11 46.6000 110.5000
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12 39.5000 106.4000
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13 44.4000 110.0000
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14 44.2000 120.0000
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15 90.0000 120.0000
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16 37.0000 120.0000
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Dihedral Coeffs
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1 0.0889 1 3
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2 0.0889 1 3
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3 0.0889 1 3
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4 0.0000 1 0
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5 0.0000 1 0
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6 0.0000 1 0
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7 0.1581 1 3
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8 0.1581 1 3
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9 0.1581 1 3
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10 0.1581 1 3
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11 0.1581 1 3
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12 0.1581 1 3
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13 0.0000 1 2
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14 0.0000 1 2
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15 3.0000 -1 2
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16 3.0000 -1 2
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17 3.0000 -1 2
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18 3.0000 -1 2
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19 3.0000 -1 2
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Improper Coeffs
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1 11.6000 -1 2
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2 0.3700 -1 2
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3 0.3700 -1 2
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Atoms
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1 1 1 -0.045000 0.109592088 -0.199880913 0.000000478
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2 1 2 0.280000 -0.124733858 -1.202872038 -0.000001981
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3 1 2 0.280000 -0.285811990 0.244572327 0.840843439
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4 1 2 0.280000 -0.285812497 0.244576558 -0.840839982
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5 1 3 -0.078000 1.560634732 -0.038402185 0.000000465
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6 1 4 0.053000 1.972637177 -0.500293911 0.916701555
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7 1 5 0.297400 1.942531705 1.422506809 0.000000450
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8 1 6 -0.533700 3.187694550 1.672445178 0.000000438
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9 1 6 -0.533700 1.070737839 2.346019268 0.000000449
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10 1 3 -0.106000 2.174581766 -0.718786478 -1.261021852
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11 1 4 0.053000 1.839982390 -0.182426706 -2.172762394
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12 1 4 0.053000 3.272250891 -0.569177628 -1.261509657
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13 1 7 0.000000 1.889680982 -2.218492746 -1.435816169
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14 1 7 -0.130530 0.737977445 -2.629161119 -2.116767168
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15 1 4 0.130530 0.061427273 -1.894254208 -2.533302307
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16 1 7 -0.130530 0.424228579 -3.980331659 -2.214080095
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17 1 4 0.130530 -0.483345032 -4.285143852 -2.715474367
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18 1 7 -0.130530 1.268485427 -4.931880474 -1.646431088
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19 1 4 0.130530 1.020345688 -5.980008125 -1.718327641
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20 1 7 -0.130530 2.423752546 -4.531005859 -0.977356374
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21 1 4 0.130530 3.074717045 -5.268786907 -0.531340718
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22 1 7 -0.130530 2.733307123 -3.177516222 -0.869901538
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23 1 4 0.130530 3.619415522 -2.873045444 -0.331384182
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Bonds
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1 1 1 5
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2 2 1 2
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3 2 1 3
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4 2 1 4
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5 3 5 6
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6 4 5 7
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7 5 5 10
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8 6 7 9
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9 6 7 8
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10 3 10 11
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11 3 10 12
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12 7 10 13
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13 8 13 14
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14 8 13 22
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15 9 15 14
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16 8 14 16
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17 9 17 16
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18 8 16 18
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19 9 19 18
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20 8 18 20
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21 9 21 20
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22 8 20 22
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23 9 23 22
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Angles
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1 1 2 1 5
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2 1 3 1 5
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3 1 4 1 5
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4 2 2 1 3
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5 2 2 1 4
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6 2 3 1 4
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7 3 1 5 6
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8 4 1 5 7
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9 5 1 5 10
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10 6 6 5 7
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11 7 10 5 6
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12 8 10 5 7
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13 9 5 7 9
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14 9 5 7 8
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15 10 9 7 8
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16 7 5 10 11
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17 7 5 10 12
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18 11 5 10 13
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19 12 11 10 12
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20 13 11 10 13
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21 13 12 10 13
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22 14 10 13 14
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23 14 10 13 22
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24 15 14 13 22
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25 16 15 14 13
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26 15 13 14 16
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27 16 15 14 16
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28 16 17 16 14
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29 15 14 16 18
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30 16 17 16 18
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31 16 19 18 16
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32 15 16 18 20
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33 16 19 18 20
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34 16 21 20 18
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35 15 18 20 22
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36 16 21 20 22
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37 16 23 22 20
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38 15 20 22 13
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39 16 23 22 13
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Dihedrals
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1 1 2 1 5 6
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2 2 2 1 5 7
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3 3 2 1 5 10
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4 1 3 1 5 6
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5 2 3 1 5 7
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6 3 3 1 5 10
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7 1 4 1 5 6
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8 2 4 1 5 7
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9 3 4 1 5 10
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10 4 1 5 7 9
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11 4 1 5 7 8
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12 5 6 5 7 9
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13 5 6 5 7 8
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14 6 10 5 7 9
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15 6 10 5 7 8
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16 7 1 5 10 11
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17 7 1 5 10 12
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18 8 1 5 10 13
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19 9 6 5 10 11
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20 9 6 5 10 12
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21 10 6 5 10 13
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22 11 11 10 5 7
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23 11 12 10 5 7
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24 12 7 5 10 13
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25 13 5 10 13 14
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26 13 5 10 13 22
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27 14 11 10 13 14
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28 14 11 10 13 22
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29 14 12 10 13 14
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30 14 12 10 13 22
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31 15 10 13 14 15
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32 16 10 13 14 16
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33 17 15 14 13 22
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34 18 22 13 14 16
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35 16 10 13 22 20
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36 15 10 13 22 23
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37 18 14 13 22 20
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38 17 23 22 13 14
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39 17 17 16 14 13
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40 18 13 14 16 18
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41 19 15 14 16 17
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42 17 15 14 16 18
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43 17 19 18 16 14
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44 18 14 16 18 20
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45 19 17 16 18 19
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46 17 17 16 18 20
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47 17 21 20 18 16
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48 18 16 18 20 22
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49 19 19 18 20 21
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50 17 19 18 20 22
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51 17 23 22 20 18
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52 18 18 20 22 13
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53 19 21 20 22 23
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54 17 21 20 22 13
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Impropers
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1 1 5 7 9 8
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2 2 10 13 14 22
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3 3 15 14 13 16
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4 3 17 16 14 18
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5 3 19 18 16 20
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6 3 21 20 18 22
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7 3 23 22 20 13
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