forked from lijiext/lammps
163 lines
3.4 KiB
Plaintext
163 lines
3.4 KiB
Plaintext
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.1 on Sat Oct 22 17:48:43 BST 2016. Original generated with Packmol
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40 atoms
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32 bonds
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48 angles
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0 dihedrals
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0 impropers
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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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0 dihedral types
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0 improper types
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-0.499095 8.410905 xlo xhi
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-0.270629 8.639371 ylo yhi
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0.131683 9.041683 zlo zhi
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# Pair Coeffs
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#
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# 1 CT
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# 2 HC
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# Bond Coeffs
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#
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# 1 CT-HC
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# Angle Coeffs
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#
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# 1 HC-CT-HC
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Masses
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1 12.011000 # CT
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2 1.008000 # HC
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Atoms
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1 1 1 -0.240000 3.937038 0.677603 7.362249 # CT
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2 1 2 0.060000 4.193022 1.709034 7.595834 # HC
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3 1 2 0.060000 2.905136 0.486052 7.649386 # HC
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4 1 2 0.060000 4.596317 0.007308 7.909996 # HC
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5 1 2 0.060000 4.053670 0.507989 6.293814 # HC
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6 2 1 -0.240000 6.131801 2.711096 0.901469 # CT
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7 2 2 0.060000 6.787439 1.886720 0.628555 # HC
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8 2 2 0.060000 5.728610 3.167652 -0.000171 # HC
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9 2 2 0.060000 6.696346 3.453106 1.462433 # HC
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10 2 2 0.060000 5.314820 2.336948 1.515051 # HC
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11 3 1 -0.240000 5.723143 6.225007 1.430856 # CT
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12 3 2 0.060000 5.585279 6.712817 2.393651 # HC
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13 3 2 0.060000 5.584847 6.951755 0.632938 # HC
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14 3 2 0.060000 4.994507 5.424203 1.322354 # HC
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15 3 2 0.060000 6.727906 5.811248 1.374455 # HC
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16 4 1 -0.240000 5.573754 5.038579 4.999124 # CT
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17 4 2 0.060000 4.512787 5.184293 5.191620 # HC
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18 4 2 0.060000 6.006150 5.966299 4.629893 # HC
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19 4 2 0.060000 5.703088 4.256326 4.253924 # HC
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20 4 2 0.060000 6.073008 4.747398 5.921016 # HC
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21 5 1 -0.240000 2.108870 2.623461 3.348534 # CT
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22 5 2 0.060000 2.886488 2.470897 2.602897 # HC
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23 5 2 0.060000 1.382727 3.341833 2.973541 # HC
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24 5 2 0.060000 2.554989 3.003606 4.265288 # HC
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25 5 2 0.060000 1.611274 1.677549 3.552431 # HC
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26 6 1 -0.240000 6.106165 2.015183 5.526875 # CT
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27 6 2 0.060000 6.075817 2.038391 4.439456 # HC
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28 6 2 0.060000 6.076127 0.982573 5.868599 # HC
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29 6 2 0.060000 5.248943 2.554122 5.925227 # HC
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30 6 2 0.060000 7.023739 2.485633 5.874240 # HC
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31 7 1 -0.240000 0.644265 2.699668 7.212713 # CT
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32 7 2 0.060000 0.403413 2.521819 6.166625 # HC
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33 7 2 0.060000 0.098429 1.993976 7.835627 # HC
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34 7 2 0.060000 0.361861 3.715309 7.482326 # HC
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35 7 2 0.060000 1.713326 2.567585 7.366300 # HC
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36 8 1 -0.240000 0.588072 6.428183 7.473536 # CT
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37 8 2 0.060000 0.540903 6.363141 6.388417 # HC
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38 8 2 0.060000 -0.008121 5.629967 7.910991 # HC
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39 8 2 0.060000 0.197701 7.391140 7.796481 # HC
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40 8 2 0.060000 1.621770 6.328495 7.798280 # HC
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Bonds
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1 1 1 3
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2 1 1 5
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3 1 1 2
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4 1 1 4
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5 1 6 7
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6 1 6 9
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7 1 6 8
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8 1 6 10
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9 1 11 14
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10 1 11 13
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11 1 11 12
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12 1 11 15
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13 1 16 17
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14 1 16 18
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15 1 16 19
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16 1 16 20
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17 1 21 22
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18 1 21 24
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19 1 21 25
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20 1 21 23
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21 1 26 27
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22 1 26 28
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23 1 26 29
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24 1 26 30
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25 1 31 33
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26 1 31 32
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27 1 31 34
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28 1 31 35
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29 1 36 38
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30 1 36 37
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31 1 36 39
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32 1 36 40
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Angles
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1 1 3 1 5
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2 1 2 1 3
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3 1 3 1 4
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4 1 2 1 5
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5 1 4 1 5
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6 1 2 1 4
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7 1 7 6 9
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8 1 7 6 8
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9 1 7 6 10
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10 1 8 6 9
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11 1 9 6 10
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12 1 8 6 10
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13 1 13 11 14
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14 1 12 11 14
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15 1 14 11 15
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16 1 12 11 13
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17 1 13 11 15
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18 1 12 11 15
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19 1 17 16 18
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20 1 17 16 19
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21 1 17 16 20
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22 1 18 16 19
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23 1 18 16 20
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24 1 19 16 20
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25 1 22 21 24
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26 1 22 21 25
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27 1 22 21 23
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28 1 24 21 25
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29 1 23 21 24
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30 1 23 21 25
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31 1 27 26 28
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32 1 27 26 29
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33 1 27 26 30
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34 1 28 26 29
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35 1 28 26 30
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36 1 29 26 30
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37 1 32 31 33
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38 1 33 31 34
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39 1 33 31 35
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40 1 32 31 34
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41 1 32 31 35
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42 1 34 31 35
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43 1 37 36 38
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44 1 38 36 39
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45 1 38 36 40
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46 1 37 36 39
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47 1 37 36 40
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48 1 39 36 40
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