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crambin-class1.data 181 KiB
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LAMMPS data file from msi2lmp v3.8 for crambin-class1

    642 atoms
    652 bonds
   1181 angles
   1741 dihedrals
    123 impropers

  19 atom types
  39 bond types
  92 angle types
 154 dihedral types
  14 improper types

    -4.516462326    24.921899796 xlo xhi
    -1.933422685    22.266929626 ylo yhi
    -7.921999931    21.079420090 zlo zhi

Masses

   1  14.006700
   2   1.007970
   3  12.011150
   4   1.007970
   5  12.011150
   6  15.999400
   7  12.011150
   8  15.999400
   9   1.007970
  10  12.011150
  11  14.006700
  12  12.011150
  13  32.063999
  14  12.011150
  15  14.006700
  16  12.011150
  17  12.011150
  18  12.011150
  19  15.999400

Pair Coeffs

   1   0.1669999743   3.5012320066 
   2   0.0000000000   0.0000000000 
   3   0.0389999952   3.8754094636 
   4   0.0380000011   2.4499714540 
   5   0.1479999981   3.6170487995 
   6   0.2280000124   2.8597848722 
   7   0.0389999952   3.8754094636 
   8   0.2280000124   2.8597848722 
   9   0.0000000000   0.0000000000 
  10   0.0389999952   3.8754094636 
  11   0.1669999743   3.5012320066 
  12   0.0389999952   3.8754094636 
  13   0.0429759086   3.3677544003 
  14   0.1479999981   3.6170487995 
  15   0.1669999743   3.5012320066 
  16   0.1479999981   3.6170487995 
  17   0.0389999952   3.8754094636 
  18   0.1479999981   3.6170487995 
  19   0.2280000124   2.8597848722 

Bond Coeffs

  1   356.5988     1.4700 
  2   457.4592     1.0260 
  3   283.0924     1.5200 
  4   322.7158     1.5260 
  5   340.6175     1.1050 
  6   615.3220     1.2300 
  7   388.0000     1.3200 
  8   322.7158     1.5260 
  9   384.0000     1.4200 
 10   340.6175     1.1050 
 11   540.6336     0.9600 
 12   340.6175     1.1050 
 13   377.5752     1.4600 
 14   483.4512     1.0260 
 15   322.7158     1.5260 
 16   228.0000     1.8000 
 17   340.6175     1.1050 
 18   180.0000     2.0000 
 19   377.5752     1.4600 
 20   322.7158     1.5260 
 21   384.0000     1.4200 
 22   322.7158     1.5260 
 23   322.7158     1.5260 
 24   322.7158     1.5260 
 25   388.0000     1.3200 
 26   388.0000     1.3200 
 27   457.4592     1.0260 
 28   283.0924     1.5200 
 29   388.0000     1.3200 
 30   283.0924     1.5100 
 31   480.0000     1.3400 
 32   363.4164     1.0800 
 33   377.5752     1.4600 
 34   283.0924     1.5200 
 35   340.6175     1.1050 
 36   400.0000     1.3700 
 37   384.0000     1.3700 
 38   283.0924     1.5200 
 39   540.0000     1.2500 

Angle Coeffs

  1    41.6000   110.0000 
  2    36.0000   105.5000 
  3    46.6000   110.5000 
  4    50.0000   109.5000 
  5    45.0000   109.5000 
  6    50.0000   109.5000 
  7    44.4000   110.0000 
  8    57.3000   109.5000 
  9    68.0000   120.0000 
 10    68.0000   120.0000 
 11    53.5000   114.1000 
 12    70.0000   109.5000 
 13    46.6000   110.5000 
 14    44.4000   110.0000 
 15    70.0000   109.5000 
 16    57.0000   109.5000 
 17    44.4000   110.0000 
 18    58.5000   106.0000 
 19    44.4000   110.0000 
 20    39.5000   106.4000 
 21   111.0000   118.0000 
 22    35.0000   122.0000 
 23    37.5000   115.0000 
 24    50.0000   109.5000 
 25    50.0000   109.5000 
 26    51.5000   109.5000 
 27    46.6000   110.5000 
 28    50.0000   109.5000 
 29    44.4000   110.0000 
 30    62.0000   109.0000 
 31    45.0000   109.0000 
 32    44.4000   110.0000 
 33    39.5000   106.4000 
 34    75.0000   109.5000 
 35    37.0000   120.0000 
 36   111.0000   118.0000 
 37    50.0000   109.5000 
 38    51.5000   109.5000 
 39    44.4000   110.0000 
 40    46.6000   110.5000 
 41    46.6000   110.5000 
 42    70.0000   109.5000 
 43    57.0000   109.5000 
 44    58.5000   106.0000 
 45    46.6000   110.5000 
 46    46.6000   110.5000 
 47    44.4000   110.0000 
 48    46.6000   110.5000 
 49    44.4000   110.0000 
 50    44.4000   110.0000 
 51    44.4000   110.0000 
 52    46.6000   110.5000 
 53    46.6000   110.5000 
 54    50.0000   109.5000 
 55    44.4000   110.0000 
 56    44.4000   110.0000 
 57   111.0000   118.0000 
 58   102.0000   120.0000 
 59   102.0000   120.0000 
 60    37.5000   115.0000 
 61    33.0000   125.0000 
 62    46.6000   110.5000 
 63    45.0000   109.5000 
 64    68.0000   120.0000 
 65    68.0000   120.0000 
 66    53.5000   114.1000 
 67    37.5000   115.0000 
 68    46.6000   110.5000 
 69    44.4000   110.0000 
 70    90.0000   120.0000 
 71    44.2000   120.0000 
 72    37.0000   120.0000 
 73    46.6000   110.5000 
 74   111.0000   118.0000 
 75    35.0000   122.0000 
 76    50.0000   109.5000 
 77    45.0000   109.5000 
 78    51.5000   109.5000 
 79    39.5000   106.4000 
 80    68.0000   120.0000 
 81    53.5000   114.1000 
 82    46.6000   110.5000 
 83   145.0000   123.0000 
 84   122.8000   110.0000 
 85    50.0000   112.0000 
 86    60.0000   120.0000 
 87    50.0000   109.0000 
 88    46.6000   110.5000 
 89    50.0000   109.5000 
 90    45.0000   109.5000 
 91   145.0000   123.0000 
 92    68.0000   120.0000 

Dihedral Coeffs

  1     0.0889   1   3
  2     0.0889   1   3
  3     0.0889   1   3
  4     0.0000   1   0
  5     0.0000   1   0
  6     0.0000   1   0
  7     0.0000   1   0
  8     0.0000   1   0
  9     0.0000   1   0
 10     0.1581   1   3
 11     0.1581   1   3
 12     0.1581   1   3
 13     0.1581   1   3
 14     0.1581   1   3
 15     0.1581   1   3
 16     0.1581   1   3
 17     0.1581   1   3
 18     0.1581   1   3
 19     3.8000  -1   2
 20     1.8000  -1   2
 21     3.2000  -1   2
 22     1.2000  -1   2
 23     0.1581   1   3
 24     0.1581   1   3
 25     0.1581   1   3
 26     0.1300   1   3
 27     0.1300   1   3
 28     0.1300   1   3
 29     0.0000   1   0
 30     0.0000   1   0
 31     0.0000   1   0
 32     0.0000   1   0
 33     0.0000   1   0
 34     0.0000   1   0
 35     0.0000   1   0
 36     0.0000   1   0
 37     0.1581   1   3
 38     0.1581   1   3
 39     0.1581   1   3
 40     0.0000   1   0
 41     0.0000   1   0
 42     0.0000   1   0
 43     0.0000   1   0
 44     0.1581   1   3
 45     0.1581   1   3
 46     0.1581   1   3
 47     0.1581   1   3
 48     0.1581   1   3
 49     0.1581   1   3
 50     0.1400   1   3
 51     0.1400   1   3
 52     5.5000   1   2
 53     3.8000  -1   2
 54     3.2000  -1   2
 55     0.0000   1   0
 56     0.0000   1   0
 57     0.0000   1   0
 58     0.0000   1   0
 59     0.0000   1   0
 60     0.0000   1   0
 61     0.0000   1   0
 62     0.1581   1   3
 63     0.1581   1   3
 64     0.1581   1   3
 65     0.1581   1   3
 66     0.1581   1   3
 67     0.1581   1   3
 68     0.1581   1   3
 69     0.1581   1   3
 70     0.1581   1   3
 71     0.1581   1   3
 72     0.1581   1   3
 73     0.1581   1   3
 74     0.1300   1   3
 75     0.1300   1   3
 76     0.1581   1   3
 77     0.1581   1   3
 78     0.1581   1   3
 79     0.1581   1   3
 80     0.1581   1   3
 81     0.1581   1   3
 82     0.1581   1   3
 83     0.1581   1   3
 84     0.1581   1   3
 85     0.1581   1   3
 86     0.1581   1   3
 87     0.1581   1   3
 88     0.1581   1   3
 89     0.0000   1   0
 90     0.0000   1   0
 91     0.0000   1   0
 92     0.0000   1   0
 93     0.1581   1   3
 94     0.1581   1   3
 95     0.1581   1   3
 96     0.0000   1   0
 97     0.0000   1   0
 98     3.4000  -1   2
 99     3.4000  -1   2
100     3.4000  -1   2
101     0.1581   1   3
102     0.1581   1   3
103     0.1581   1   3
104     0.0000   1   0
105     0.0000   1   0
106     0.0000   1   0
107     0.0000   1   0
108     1.5000  -1   2
109     1.5000  -1   2
110     0.1581   1   3
111     0.1581   1   3
112     0.1581   1   3
113     0.0000   1   2
114     0.0000   1   2
115     3.0000  -1   2
116     3.0000  -1   2
117     3.0000  -1   2
118     3.0000  -1   2
119     3.0000  -1   2
120     0.1581   1   3
121     0.1581   1   3
122     0.1581   1   3
123     0.1581   1   3
124     0.1581   1   3
125     3.8000  -1   2
126     3.2000  -1   2
127     0.0000   1   0
128     0.0000   1   0
129     0.0000   1   0
130     0.0000   1   0
131     0.0000   1   0
132     0.0000   1   0
133     0.0000   1   0
134     0.0000   1   0
135     3.2000  -1   2
136     1.2000  -1   2
137     0.1581   1   3
138     0.1581   1   3
139     0.0000   1   0
140     0.0000   1   0
141     0.0000   1   0
142     2.2500  -1   2
143     2.2500  -1   2
144     3.0000  -1   2
145     3.0000  -1   2
146     0.7500  -1   2
147     0.0000   1   0
148     0.0000   1   0
149     0.0000   1   0
150     0.0000   1   0
151     0.0000   1   0
152     0.0000   1   0
153     0.1581   1   3
154     0.1581   1   3

Improper Coeffs

    1    10.0000  -1   2
    2     0.0500  -1   2
    3     0.0500  -1   2
    4    10.0000  -1   2
    5     0.0500  -1   2
    6    10.0000  -1   2
    7     0.0500  -1   2
    8     0.3700  -1   2
    9     0.3700  -1   2
   10     0.0500  -1   2
   11    10.0000  -1   2
   12    11.6000  -1   2
   13     0.0000  -1   2
   14    11.6000  -1   2

Atoms

      1      1   1 -0.500000    17.047000885    14.098999977     3.625000000
      2      1   2  0.360000    16.238992691    14.681707382     3.886676073
      3      1   2  0.360000    17.917675018    14.581335068     3.889913321
      4      1   2  0.360000    17.039421082    13.939416885     2.607465982
      5      1   3  0.320000    16.966999054    12.784000397     4.337999821
      6      1   4  0.100000    16.972635269    11.928232193     3.662923098
      7      1   5  0.380000    15.685000420    12.755000114     5.132999897
      8      1   6 -0.380000    15.267999649    13.824999809     5.593999863
      9      1   7 -0.070000    18.170000076    12.703000069     5.336999893
     10      1   4  0.100000    18.120826721    13.621001244     5.922624588
     11      1   8 -0.380000    19.333999634    12.829000473     4.462999821
     12      1   9  0.350000    19.691650391    13.794054985     4.503693104
     13      1  10 -0.300000    18.149999619    11.545999527     6.303999901
     14      1   4  0.100000    19.007284164    11.616475105     6.973474979
     15      1   4  0.100000    17.230155945    11.575787544     6.888035774
     16      1   4  0.100000    18.198083878    10.608263016     5.750428200
     17      2  11 -0.500000    15.114999771    11.555000305     5.264999866
     18      2   2  0.280000    15.528337479    10.717791557     4.830105782
     19      2   3  0.120000    13.855999947    11.468999863     6.065999985
     20      2   4  0.100000    13.508913994    12.491562843     6.214313030
     21      2   5  0.380000    14.163999557    10.784999847     7.379000187
     22      2   6 -0.380000    14.993000031     9.862000465     7.442999840
     23      2   7 -0.070000    12.732000351    10.711000443     5.261000156
     24      2   4  0.100000    11.753349304    10.621357918     5.732493877
     25      2   8 -0.380000    13.307999611     9.439000130     4.926000118
     26      2   9  0.350000    12.585855484     8.833214760     4.510751247
     27      2  10 -0.300000    12.484000206    11.442000389     3.894999981
     28      2   4  0.100000    11.803796768    10.849267006     3.283370495
     29      2   4  0.100000    12.044157028    12.421771049     4.081242085
     30      2   4  0.100000    13.431519508    11.563512802     3.370076180
     31      3  11 -0.500000    13.487999916    11.241000175     8.416999817
     32      3   2  0.280000    12.810626030    12.002311707     8.267102242
     33      3   3  0.120000    13.659999847    10.706999779     9.786999702
     34      3   4  0.100000    14.238283157     9.783084869     9.778588295
     35      3   5  0.380000    12.269000053    10.430999756    10.322999954
     36      3   6 -0.380000    11.392999649    11.307999611    10.185000420
     37      3  12 -0.300000    14.368000031    11.748000145    10.690999985
     38      3   4  0.100000    13.670405388    12.570071220    10.851186752
     39      3   4  0.100000    14.606354713    11.254445076    11.633172989
     40      3  13  0.100000    15.885000229    12.425999641    10.015999794
     41      4  11 -0.500000    12.019000053     9.272000313    10.928000450
     42      4   2  0.280000    12.770128250     8.579818726    11.060630798
     43      4   3  0.120000    10.645999908     8.991000175    11.407999992
     44      4   4  0.100000    10.045209885     9.855814934    11.126492500
     45      4   5  0.380000    10.654000282     8.793000221    12.918999672
     46      4   6 -0.380000    11.659000397     8.295999527    13.491000175
     47      4  12 -0.300000    10.057000160     7.751999855    10.682000160
     48      4   4  0.100000    10.731808662     6.925758839    10.905740738
     49      4   4  0.100000     9.122684479     7.521792412    11.194015503
     50      4  13  0.100000     9.836999893     8.017999649     8.904000282
     51      5  11 -0.420000     9.560999870     9.107999802    13.562999725
     52      5   3  0.060000     9.447999954     9.034000397    15.012000084
     53      5   4  0.100000    10.341467857     9.534400940    15.385380745
     54      5  12  0.060000     8.366000175     9.803999901    12.958000183
     55      5   4  0.100000     8.002507210     9.270477295    12.079748154
     56      5   4  0.100000     8.616027832    10.819077492    12.649448395
     57      5   5  0.380000     9.288000107     7.670000076    15.605999947
     58      5   6 -0.380000     9.489999771     7.519000053    16.819000244
     59      5  12 -0.200000     8.229999542     9.956999779    15.345000267
     60      5   4  0.100000     7.714309216     9.644173622    16.252912521
     61      5   4  0.100000     8.527364731    10.997467041    15.475772858
     62      5  12 -0.200000     7.337999821     9.786000252    14.114000320
     63      5   4  0.100000     6.782078266     8.848659515    14.135046959
     64      5   4  0.100000     6.614880562    10.595389366    14.013560295
     65      6  11 -0.500000     8.875000000     6.685999870    14.795999527
     66      6   2  0.280000     8.693690300     6.898229599    13.804543495
     67      6   3  0.120000     8.673000336     5.314000130    15.279000282
     68      6   4  0.100000     9.487320900     5.098019123    15.970617294
     69      6   5  0.380000     8.753000259     4.375999928    14.083000183
     70      6   6 -0.380000     8.725999832     4.857999802    12.923000336
     71      6  12 -0.170000     7.340000153     5.120999813    15.996000290
     72      6   4  0.100000     7.303732872     4.135610104    16.460533142
     73      6   4  0.100000     7.204785347     5.896010399    16.750438690
     74      6   8 -0.380000     6.274000168     5.219999790    15.031000137
     75      6   9  0.350000     6.086399078     6.211903572    14.826469421
     76      7  11 -0.500000     8.880999565     3.075000048    14.357999802
     77      7   2  0.280000     8.958233833     2.761164188    15.335978508
     78      7   3  0.120000     8.911999702     2.082999945    13.258000374
     79      7   4  0.100000     9.752125740     2.304961205    12.599957466
     80      7   5  0.380000     7.580999851     2.089999914    12.505999565
     81      7   6 -0.380000     7.670000076     2.030999899    11.244999886
     82      7   7 -0.100000     9.206999779     0.676999986    13.923999786
     83      7   4  0.100000     8.631069183     0.572530746    14.843504906
     84      7  12 -0.200000    10.713999748     0.702000022    14.312000275
     85      7   4  0.100000    11.291265488     0.728613675    13.387794495
     86      7   4  0.100000    10.887344360     1.603095889    14.900283813
     87      7  10 -0.300000     8.810999870    -0.476999998    12.968999863
     88      7   4  0.100000     9.032923698    -1.433422685    13.442394257
     89      7   4  0.100000     7.744652271    -0.418968171    12.750744820
     90      7   4  0.100000     9.376438141    -0.391609550    12.041049957
     91      7  10 -0.300000    11.185000420    -0.515999973    15.142000198
     92      7   4  0.100000    11.020709038    -1.430322766    14.571805000
     93      7   4  0.100000    12.246717453    -0.414458960    15.366830826
     94      7   4  0.100000    10.619837761    -0.562440276    16.072879791
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     98      8   4  0.100000     5.026936531     1.265246391    11.920561790
     99      8   5  0.380000     5.114999771     3.378999949    11.461000443
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    576     41   4  0.100000    15.789084435    15.700772285    14.734343529
    577     42  11 -0.500000    17.728000641    12.123999596    17.884000778
    578     42   2  0.280000    18.268247604    12.885299683    18.319267273
    579     42  17  0.020000    17.333999634    10.956000328    18.690999985
    580     42   4  0.100000    17.766984940    10.084270477    18.200376511
    581     42   4  0.100000    17.761390686    11.109748840    19.681858063
    582     42   5  0.380000    15.875000000    10.687999725    18.871000290
    583     42   6 -0.380000    15.434000015     9.550000191    19.166000366
    584     43  11 -0.500000    15.036000252    11.746999741    18.715000153
    585     43   2  0.280000    15.424054146    12.679033279    18.510971069
    586     43   3  0.120000    13.564000130    11.572999954    18.836000443
    587     43   4  0.100000    13.474464417    10.696401596    19.477605820
    588     43   5  0.380000    12.935999870    11.227000237    17.469999313
    589     43   6 -0.380000    11.720000267    11.039999962    17.427999496
    590     43  12 -0.200000    12.932999611    12.737000465    19.579999924
    591     43   4  0.100000    11.860553741    12.547567368    19.625556946
    592     43   4  0.100000    13.367670059    12.754883766    20.579420090
    593     43   5  0.380000    13.140000343    14.093999863    18.958000183
    594     43   6 -0.350000    14.109000206    14.303000450    18.211999893
    595     43   8 -0.380000    12.267000198    14.963000298    19.264999390
    596     43   9  0.350000    12.695192337    15.899699211    19.252908707
    597     44  11 -0.500000    13.725000381    11.173999786    16.424999237
    598     44   2  0.280000    14.713005066    11.441411018    16.540052414
    599     44   3  0.120000    13.256999969    10.744999886    15.081000328
    600     44   4  0.100000    12.264418602    10.301728249    15.160951614
    601     44   5  0.380000    14.274999619     9.687000275    14.612000465
    602     44   6 -0.380000    14.930000305     9.862000465    13.567999840
    603     44  12 -0.200000    13.199999809    11.913999557    14.071000099
    604     44   4  0.100000    14.121270180    12.493051529    14.134719849
    605     44   4  0.100000    13.091276169    11.516075134    13.062071800
    606     44  16  0.000000    12.000000000    12.819000244    14.399000168
    607     44  16 -0.100000    12.119000435    13.852999687    15.331999779
    608     44   4  0.100000    13.067806244    14.011770248    15.844503403
    609     44  16 -0.100000    10.774999619    12.616999626    13.762000084
    610     44   4  0.100000    10.673528671    11.813380241    13.032616615
    611     44  16 -0.100000    11.045000076    14.675000191    15.609999657
    612     44   4  0.100000    11.163392067    15.500525475    16.311847687
    613     44  16 -0.100000     9.675999641    13.432999611    14.048000336
    614     44   4  0.100000     8.726944923    13.273748398    13.536108017
    615     44  16  0.030000     9.802000046    14.456000328    14.996000290
    616     44   8 -0.380000     8.739999771    15.265000343    15.269000053
    617     44   9  0.350000     9.048466682    16.247716904    15.272980690
    618     45  11 -0.500000    14.342000008     8.640000343    15.421999931
    619     45   2  0.280000    13.638368607     8.505084991    16.162000656
    620     45   3  0.120000    15.444999695     7.666999817    15.246000290
    621     45   4  0.100000    16.332574844     8.216528893    14.932426453
    622     45   5  0.380000    15.170999527     6.532999992    14.279999733
    623     45   6 -0.380000    16.093000412     5.704999924    14.038999557
    624     45  10 -0.300000    15.680000305     7.098999977    16.681999207
    625     45   4  0.100000    16.535034180     6.423069000    16.670495987
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