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MoS2.pdb 8.45 KB
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Zheng Gong's avatar
Add test for 1-2, 1-3 and 1-4 nonbonded exclusions  
Zheng Gong committed
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TITLE     created by fftool
REMARK    SIMBOX
CRYST1   50.000   50.000   50.000  90.00  90.00  90.00 P 1           1
ATOM      1 Mo01 MoS2    1      36.632  11.332  15.080  1.00  0.00          Mo
ATOM      2 Mo02 MoS2    1      48.105  10.837   4.221  1.00  0.00          Mo
ATOM      3 Mo03 MoS2    1      48.501   1.004  16.589  1.00  0.00          Mo
ATOM      4 Mo04 MoS2    1      39.006   9.266  15.382  1.00  0.00          Mo
ATOM      5 Mo05 MoS2    1      45.811  10.936   6.393  1.00  0.00          Mo
ATOM      6 Mo06 MoS2    1      48.422   2.971  14.116  1.00  0.00          Mo
ATOM      7 Mo07 MoS2    1      48.184   8.870   6.695  1.00  0.00          Mo
ATOM      8 Mo08 MoS2    1      38.927  11.233  12.909  1.00  0.00          Mo
ATOM      9 Mo09 MoS2    1      46.127   3.070  16.287  1.00  0.00          Mo
ATOM     10 Mo10 MoS2    1      41.380   7.201  15.684  1.00  0.00          Mo
ATOM     11 Mo11 MoS2    1      43.516  11.035   8.565  1.00  0.00          Mo
ATOM     12 Mo12 MoS2    1      48.343   4.937  11.642  1.00  0.00          Mo
ATOM     13 Mo13 MoS2    1      48.264   6.904   9.168  1.00  0.00          Mo
ATOM     14 Mo14 MoS2    1      41.221  11.134  10.737  1.00  0.00          Mo
ATOM     15 Mo15 MoS2    1      43.754   5.135  15.986  1.00  0.00          Mo
ATOM     16 Mo16 MoS2    1      36.553  13.298  12.607  1.00  0.00          Mo
ATOM     17 Mo17 MoS2    1      36.237  21.164   2.712  1.00  0.00          Mo
ATOM     18 Mo18 MoS2    1      45.732  12.902   3.919  1.00  0.00          Mo
ATOM     19 Mo19 MoS2    1      41.301   9.167  13.210  1.00  0.00          Mo
ATOM     20 Mo20 MoS2    1      45.890   8.969   8.867  1.00  0.00          Mo
ATOM     21 Mo21 MoS2    1      46.048   5.036  13.814  1.00  0.00          Mo
ATOM     22 Mo22 MoS2    1      43.674   7.102  13.512  1.00  0.00          Mo
ATOM     23 Mo23 MoS2    1      43.595   9.068  11.038  1.00  0.00          Mo
ATOM     24 Mo24 MoS2    1      45.969   7.003  11.340  1.00  0.00          Mo
ATOM     25 Mo25 MoS2    1      36.474  15.265  10.133  1.00  0.00          Mo
ATOM     26 Mo26 MoS2    1      38.610  19.099   3.014  1.00  0.00          Mo
ATOM     27 Mo27 MoS2    1      43.437  13.001   6.091  1.00  0.00          Mo
ATOM     28 Mo28 MoS2    1      43.358  14.968   3.618  1.00  0.00          Mo
ATOM     29 Mo29 MoS2    1      36.316  19.198   5.186  1.00  0.00          Mo
ATOM     30 Mo30 MoS2    1      38.848  13.199  10.435  1.00  0.00          Mo
ATOM     31 Mo31 MoS2    1      36.395  17.231   7.660  1.00  0.00          Mo
ATOM     32 Mo32 MoS2    1      40.984  17.033   3.316  1.00  0.00          Mo
ATOM     33 Mo33 MoS2    1      41.142  13.100   8.263  1.00  0.00          Mo
ATOM     34 Mo34 MoS2    1      38.769  15.166   7.961  1.00  0.00          Mo
ATOM     35 Mo35 MoS2    1      38.689  17.132   5.488  1.00  0.00          Mo
ATOM     36 Mo36 MoS2    1      41.063  15.067   5.790  1.00  0.00          Mo
ATOM     37 S01  MoS2    1      48.074  13.199   4.080  1.00  0.00          S 
ATOM     38 S02  MoS2    1      36.601  13.694  14.939  1.00  0.00          S 
ATOM     39 S03  MoS2    1      36.205  23.526   2.571  1.00  0.00          S 
ATOM     40 S04  MoS2    1      46.502  11.163   2.512  1.00  0.00          S 
ATOM     41 S05  MoS2    1      35.029  11.658  13.371  1.00  0.00          S 
ATOM     42 S06  MoS2    1      34.633  21.490   1.003  1.00  0.00          S 
ATOM     43 S07  MoS2    1      45.700  15.264   3.778  1.00  0.00          S 
ATOM     44 S08  MoS2    1      38.895  13.595  12.767  1.00  0.00          S 
ATOM     45 S09  MoS2    1      36.284  21.560   5.045  1.00  0.00          S 
ATOM     46 S10  MoS2    1      44.128  13.228   2.210  1.00  0.00          S 
ATOM     47 S11  MoS2    1      37.323  11.559  11.199  1.00  0.00          S 
ATOM     48 S12  MoS2    1      34.712  19.524   3.477  1.00  0.00          S 
ATOM     49 S13  MoS2    1      36.522  15.660  12.466  1.00  0.00          S 
ATOM     50 S14  MoS2    1      45.779  13.298   6.252  1.00  0.00          S 
ATOM     51 S15  MoS2    1      38.579  21.461   2.873  1.00  0.00          S 
ATOM     52 S16  MoS2    1      34.950  13.624  10.898  1.00  0.00          S 
ATOM     53 S17  MoS2    1      44.207  11.262   4.684  1.00  0.00          S 
ATOM     54 S18  MoS2    1      37.007  19.425   1.305  1.00  0.00          S 
ATOM     55 S19  MoS2    1      43.326  17.330   3.477  1.00  0.00          S 
ATOM     56 S20  MoS2    1      41.190  13.496  10.596  1.00  0.00          S 
ATOM     57 S21  MoS2    1      36.363  19.593   7.519  1.00  0.00          S 
ATOM     58 S22  MoS2    1      41.754  15.294   1.909  1.00  0.00          S 
ATOM     59 S23  MoS2    1      39.618  11.460   9.028  1.00  0.00          S 
ATOM     60 S24  MoS2    1      34.791  17.557   5.951  1.00  0.00          S 
ATOM     61 S25  MoS2    1      36.442  17.627   9.992  1.00  0.00          S 
ATOM     62 S26  MoS2    1      43.484  13.397   8.424  1.00  0.00          S 
ATOM     63 S27  MoS2    1      40.952  19.395   3.175  1.00  0.00          S 
ATOM     64 S28  MoS2    1      34.870  15.591   8.424  1.00  0.00          S 
ATOM     65 S29  MoS2    1      41.912  11.361   6.856  1.00  0.00          S 
ATOM     66 S30  MoS2    1      39.380  17.359   1.607  1.00  0.00          S 
ATOM     67 S31  MoS2    1      48.153  11.232   6.554  1.00  0.00          S 
ATOM     68 S32  MoS2    1      48.469   3.366  16.448  1.00  0.00          S 
ATOM     69 S33  MoS2    1      38.974  11.628  15.241  1.00  0.00          S 
ATOM     70 S34  MoS2    1      46.581   9.196   4.986  1.00  0.00          S 
ATOM     71 S35  MoS2    1      46.897   1.331  14.880  1.00  0.00          S 
ATOM     72 S36  MoS2    1      37.402   9.593  13.673  1.00  0.00          S 
ATOM     73 S37  MoS2    1      43.405  15.363   5.950  1.00  0.00          S 
ATOM     74 S38  MoS2    1      38.816  15.561  10.294  1.00  0.00          S 
ATOM     75 S39  MoS2    1      38.658  19.494   5.347  1.00  0.00          S 
ATOM     76 S40  MoS2    1      41.833  13.327   4.382  1.00  0.00          S 
ATOM     77 S41  MoS2    1      37.244  13.525   8.726  1.00  0.00          S 
ATOM     78 S42  MoS2    1      37.086  17.458   3.779  1.00  0.00          S 
ATOM     79 S43  MoS2    1      41.032  17.429   5.648  1.00  0.00          S 
ATOM     80 S44  MoS2    1      41.111  15.462   8.122  1.00  0.00          S 
ATOM     81 S45  MoS2    1      38.737  17.528   7.820  1.00  0.00          S 
ATOM     82 S46  MoS2    1      39.460  15.393   4.080  1.00  0.00          S 
ATOM     83 S47  MoS2    1      39.539  13.426   6.554  1.00  0.00          S 
ATOM     84 S48  MoS2    1      37.165  15.492   6.252  1.00  0.00          S 
ATOM     85 S49  MoS2    1      48.232   9.266   9.027  1.00  0.00          S 
ATOM     86 S50  MoS2    1      46.096   5.432  16.146  1.00  0.00          S 
ATOM     87 S51  MoS2    1      41.269  11.529  13.069  1.00  0.00          S 
ATOM     88 S52  MoS2    1      46.660   7.230   7.459  1.00  0.00          S 
ATOM     89 S53  MoS2    1      44.524   3.396  14.578  1.00  0.00          S 
ATOM     90 S54  MoS2    1      39.697   9.494  11.501  1.00  0.00          S 
ATOM     91 S55  MoS2    1      41.348   9.563  15.543  1.00  0.00          S 
ATOM     92 S56  MoS2    1      48.390   5.333  13.974  1.00  0.00          S 
ATOM     93 S57  MoS2    1      45.858  11.331   8.726  1.00  0.00          S 
ATOM     94 S58  MoS2    1      39.776   7.527  13.975  1.00  0.00          S 
ATOM     95 S59  MoS2    1      46.818   3.297  12.406  1.00  0.00          S 
ATOM     96 S60  MoS2    1      44.286   9.296   7.158  1.00  0.00          S 
ATOM     97 S61  MoS2    1      48.311   7.299  11.501  1.00  0.00          S 
ATOM     98 S62  MoS2    1      43.722   7.497  15.845  1.00  0.00          S 
ATOM     99 S63  MoS2    1      43.564  11.430  10.897  1.00  0.00          S 
ATOM    100 S64  MoS2    1      46.739   5.264   9.933  1.00  0.00          S 
ATOM    101 S65  MoS2    1      42.150   5.462  14.277  1.00  0.00          S 
ATOM    102 S66  MoS2    1      41.992   9.395   9.329  1.00  0.00          S 
ATOM    103 S67  MoS2    1      45.937   9.365  11.199  1.00  0.00          S 
ATOM    104 S68  MoS2    1      46.017   7.398  13.673  1.00  0.00          S 
ATOM    105 S69  MoS2    1      43.643   9.464  13.371  1.00  0.00          S 
ATOM    106 S70  MoS2    1      44.365   7.329   9.631  1.00  0.00          S 
ATOM    107 S71  MoS2    1      44.445   5.363  12.105  1.00  0.00          S 
ATOM    108 S72  MoS2    1      42.071   7.428  11.803  1.00  0.00          S 
END