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📄 dmpc.smol

📁 分子动力学模拟程序
💻 SMOL
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118#  DMPC   Charmm-27 force field and chargesC1    -14.778  -15.353   12.085   0.63   CL  O2    -13.894  -15.079   11.290  -0.52   OBL C3    -16.278  -15.126   11.925  -0.08   CTL2H4    -16.670  -14.899   12.940   0.09   HAL2 H5    -16.884  -15.948   11.487   0.09   HAL2 C6    -16.439  -13.920   10.993  -0.18   CTL2H7    -16.163  -14.179    9.949   0.09   HAL2 H8    -15.860  -13.008   11.252   0.09   HAL2 C9    -17.878  -13.498   10.901  -0.18   CTL2H10   -18.065  -12.919   11.830   0.09   HAL2 H11   -18.475  -14.394   11.176   0.09   HAL2 C12   -18.314  -12.847    9.608  -0.18   CTL2H13   -17.751  -13.260    8.744   0.09   HAL2 H14   -17.982  -11.793    9.488   0.09   HAL2 C15   -19.865  -12.875    9.422  -0.18   CTL2H16   -20.418  -12.772   10.380   0.09   HAL2 H17   -20.018  -13.928    9.102   0.09   HAL2 C18   -20.424  -11.836    8.405  -0.18   CTL2H19   -19.751  -11.766    7.524   0.09   HAL2 H20   -20.455  -10.790    8.776   0.09   HAL2 C21   -21.703  -12.169    7.778  -0.18   CTL2H22   -22.444  -12.395    8.575   0.09   HAL2 H23   -21.616  -13.113    7.199   0.09   HAL2 C24   -22.257  -10.932    7.098  -0.18   CTL2H25   -21.464  -10.442    6.493   0.09   HAL2 H26   -22.530  -10.151    7.840   0.09   HAL2 C27   -23.331  -11.309    6.114  -0.18   CTL2H28   -24.276  -11.533    6.654   0.09   HAL2 H29   -22.999  -12.238    5.602   0.09   HAL2 C30   -23.462  -10.152    5.103  -0.18   CTL2H31   -22.436   -9.767    4.922   0.09   HAL2 H32   -23.967   -9.286    5.582   0.09   HAL2 C33   -24.050  -10.408    3.754  -0.18   CTL2H34   -24.728  -11.281    3.865   0.09   HAL2 H35   -23.233  -10.736    3.077   0.09   HAL2 C36   -24.702   -9.137    3.142  -0.18   CTL2H37   -23.925   -8.538    2.620   0.09   HAL2 H38   -25.292   -8.560    3.886   0.09   HAL2 C39   -25.635   -9.669    2.013  -0.27   CTL3H40   -26.668   -9.893    2.355   0.09   HAL3 H41   -25.322  -10.704    1.758   0.09   HAL3 H42   -25.797   -8.857    0.742   0.09   HAL3 N43    -6.252  -17.181   17.120  -0.60   NTL C44    -6.434  -17.295   15.689  -0.10   CTL2C45    -6.773  -15.852   17.737  -0.35   CTL5C46    -4.822  -17.392   17.374  -0.35   CTL5C47    -7.011  -18.333   17.840  -0.35   CTL5H48    -6.222  -18.339   15.511   0.25   HL  H49    -5.704  -16.731   15.128   0.25   HL  H50    -7.802  -15.647   17.480   0.25   HL  H51    -6.182  -14.978   17.505   0.25   HL  H52    -6.768  -16.035   18.801   0.25   HL  H53    -4.192  -16.594   17.009   0.25   HL  H54    -4.493  -18.286   16.865   0.25   HL  H55    -4.596  -17.646   18.399   0.25   HL  H56    -6.807  -18.329   18.901   0.25   HL  H57    -6.760  -19.317   17.473   0.25   HL  H58    -8.068  -18.331   17.618   0.25   HL  C59    -7.783  -16.886   15.035  -0.08   CTL2H60    -7.614  -17.102   13.958   0.09   HAL2 H61    -7.908  -15.812   15.290   0.09   HAL2 P62   -10.155  -17.093   15.977   1.5    PL  O63   -10.139  -15.631   15.679  -0.78   O2L O64   -10.244  -17.492   17.394  -0.78   O2L O65   -11.293  -17.786   15.095  -0.57   OSL O66    -8.784  -17.731   15.512  -0.57   OSL C67   -11.262  -17.873   13.644  -0.08   CTL2H68   -10.869  -18.853   13.299   0.09   HAL2 H69   -10.644  -17.074   13.182   0.09   HAL2 C70   -12.757  -17.827   13.200   0.04   CTL1H71   -13.276  -18.641   13.750   0.09   HAL1O72   -12.661  -18.120   11.782  -0.34   OSL C73   -13.345  -16.406   13.630  -0.05   CTL2H74   -12.614  -15.701   13.179   0.09   HAL2H75   -13.330  -16.288   14.734   0.09   HAL2O76   -14.671  -16.200   13.100  -0.34   OSL C77   -13.711  -18.588   11.147   0.63   CL  O78   -14.847  -18.831   11.605  -0.52   OBL C79   -13.327  -18.971    9.736  -0.08   CTL2H80   -13.708  -19.968    9.425   0.09   HAL2 H81   -12.219  -18.988    9.657   0.09   HAL2 C82   -13.706  -17.848    8.709  -0.18   CTL2H83   -13.372  -18.172    7.700   0.09   HAL2 H84   -13.112  -16.957    9.005   0.09   HAL2 C85   -15.181  -17.632    8.689  -0.18   CTL2H86   -15.543  -17.336    9.697   0.09   HAL2 H87   -15.692  -18.610    8.563   0.09   HAL2 C88   -15.475  -16.660    7.570  -0.18   CTL2H89   -15.007  -17.134    6.681   0.09   HAL2 H90   -14.918  -15.708    7.710   0.09   HAL2 C91   -16.976  -16.331    7.537  -0.18   CTL2H92   -17.297  -15.769    8.440   0.09   HAL2 H93   -17.468  -17.322    7.428   0.09   HAL2 C94   -17.210  -15.604    6.211  -0.18   CTL2H95   -16.731  -16.117    5.350   0.09   HAL2 H96   -16.665  -14.649    6.372   0.09   HAL2 C97   -18.670  -15.199    5.865  -0.18   CTL2H98   -19.009  -14.308    6.436   0.09   HAL2 H99   -19.254  -16.032    6.311   0.09   HAL2 C100  -18.849  -14.988    4.347  -0.18   CTL2H101  -18.558  -15.841    3.698   0.09   HAL2 H102  -18.298  -14.048    4.132   0.09   HAL2 C103  -20.283  -14.446    4.047  -0.18   CTL2H104  -20.670  -13.696    4.770   0.09   HAL2 H105  -20.976  -15.310    4.131   0.09   HAL2 C106  -20.277  -13.793    2.682  -0.18   CTL2H107  -19.769  -14.439    1.934   0.09   HAL2 H108  -19.651  -12.876    2.709   0.09   HAL2 C109  -21.564  -13.512    2.030  -0.18   CTL2H110  -22.161  -12.726    2.539   0.09   HAL2 H111  -22.262  -14.376    2.042   0.09   HAL2 C112  -21.384  -13.096    0.539  -0.18   CTL2H113  -20.701  -13.819    0.042   0.09   HAL2 H114  -20.991  -12.063    0.427   0.09   HAL2 C115  -22.769  -13.104   -0.208  -0.27   CTL3H116  -23.444  -12.501    0.437   0.09   HAL3 H117  -23.236  -14.104   -0.334   0.09   HAL3 H118  -22.852  -12.475   -1.637   0.09   HAL3           117        1     2  1.22000   31  CL  -OBL         1     3  1.52200    8  CL  -CTL2          1    76  1.33400    6  CL  -OSL           3     4  1.11100   12  CTL2-HAL           3     5  1.11100   12  CTL2-HAL           3     6  1.53000    9  CTL2-CTL2          6     7  1.11100   12  CTL2-HAL           6     8  1.11100   12  CTL2-HAL           6     9  1.53000    9  CTL2-CTL2          9    10  1.11100   12  CTL2-HAL           9    11  1.11100   12  CTL2-HAL           9    12  1.53000    9  CTL2-CTL2         12    13  1.11100   12  CTL2-HAL          12    14  1.11100   12  CTL2-HAL          12    15  1.53000    9  CTL2-CTL2         15    16  1.11100   12  CTL2-HAL          15    17  1.11100   12  CTL2-HAL          15    18  1.53000    9  CTL2-CTL2        18    19  1.11100   12  CTL2-HAL          18    20  1.11100   12  CTL2-HAL          18    21  1.53000    9  CTL2-CTL2         21    22  1.11100   12  CTL2-HAL          21    23  1.11100   12  CTL2-HAL          21    24  1.53000    9  CTL2-CTL2         24    25  1.11100   12  CTL2-HAL          24    26  1.11100   12  CTL2-HAL          24    27  1.53000    9  CTL2-CTL2         27    28  1.11100   12  CTL2-HAL          27    29  1.11100   12  CTL2-HAL          27    30  1.53000    9  CTL2-CTL2         30    31  1.11100   12  CTL2-HAL          30    32  1.11100   12  CTL2-HAL          30    33  1.53000    9  CTL2-CTL2         33    34  1.11100   12  CTL2-HAL          33    35  1.11100   12  CTL2-HAL          33    36  1.53000    9  CTL2-CTL2         36    37  1.11100   12  CTL2-HAL          36    38  1.11100   12  CTL2-HAL          36    39  1.52800    9  CTL2-CTL3         39    40  1.11100   13  CTL3-HAL          39    41  1.11100   13  CTL3-HAL          39    42  1.11100   13  CTL3-HAL          43    44  1.51000    9  NTL -CTL2         43    45  1.51000    9  NTL -CTL3         43    46  1.51000    9  NTL -CTL3         43    47  1.51000    9  NTL -CTL3         44    48  1.08000   12  CTL2-HL           44    49  1.08000   12  CTL2-HL           44    59  1.53000    9  CTL2-CTL2         45    50  1.08000   12  CTL3-HL           45    51  1.08000   12  CTL3-HL           45    52  1.08000   12  CTL3-HL           46    53  1.08000   12  CTL3-HL           46    54  1.08000   12  CTL3-HL           46    55  1.08000   12  CTL3-HL           47    56  1.08000   12  CTL3-HL           47    57  1.08000   12  CTL3-HL           47    58  1.08000   12  CTL3-HL           59    60  1.11100   12  CTL2-HAL          59    61  1.11100   12  CTL2-HAL          59    66  1.43000   14  CTL2-OSL          62    63  1.48000   24  PL  -O2L          62    64  1.48000   24  PL  -O2L          62    65  1.60000   11  PL  -OSL          62    66  1.60000   11  PL  -OSL          65    67  1.43000   14  OSL -CTL2         67    68  1.11100   12  CTL2-HAL          67    69  1.11100   12  CTL2-HAL          67    70  1.53800    9  CTL2-CTL1         70    71  1.11100   12  CTL1-HAL          70    72  1.43000   14  CTL1-OSL          70    73  1.53800    9  CTL1-CTL2         73    74  1.11100   12  CTL2-HAL          73    75  1.11100   12  CTL2-HAL          73    76  1.43000   14  CTL2-OSL          72    77         77    78  1.22000   31  CL  -OBL          77    79  1.52200    8  CL  -CTL2         79    80  1.11100   12  CTL2-HAL          79    81  1.11100   12  CTL2-HAL          79    82  1.53000    9  CTL2-CTL2         82    83  1.11100   12  CTL2-HAL          82    84  1.11100   12  CTL2-HAL          82    85  1.53000    9  CTL2-CTL2         85    86  1.11100   12  CTL2-HAL          85    87  1.11100   12  CTL2-HAL          85    88  1.53000    9  CTL2-CTL2         88    89  1.11100   12  CTL2-HAL          88    90  1.11100   12  CTL2-HAL          88    91  1.53000    9  CTL2-CTL2         91    92  1.11100   12  CTL2-HAL          91    93  1.11100   12  CTL2-HAL          91    94  1.53000    9  CTL2-CTL2         94    95  1.11100   12  CTL2-HAL          94    96  1.11100   12  CTL2-HAL          94    97  1.53000    9  CTL2-CTL2         97    98  1.11100   12  CTL2-HAL          97    99  1.11100   12  CTL2-HAL          97   100  1.53000    9  CTL2-CTL2        100   101  1.11100   12  CTL2-HAL         100   102  1.11100   12  CTL2-HAL         100   103  1.53000    9  CTL2-CTL2        103   104  1.11100   12  CTL2-HAL         103   105  1.11100   12  CTL2-HAL         103   106  1.53000    9  CTL2-CTL2        106   107  1.11100   12  CTL2-HAL         106   108  1.11100   12  CTL2-HAL         106   109  1.53000    9  CTL2-CTL2        109   110  1.11100   12  CTL2-HAL         109   111  1.11100   12  CTL2-HAL         109   112  1.53000    9  CTL2-CTL2        112   113  1.11100   12  CTL2-HAL         112   114  1.11100   12  CTL2-HAL         112   115  1.52800    9  CTL2-CTL3        115   116  1.11100   13  CTL3-HAL         115   117  1.11100   13  CTL3-HAL         115   118  1.11100   13  CTL3-HAL 

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