dppc.mol

分子动力学模拟程序

#======================================================================I
#Dipalmitoylphosphatidylcholine (united atom model)                    I
#======================================================================I
50
#         X        Y        Z      Mass       Q       SIG      EPS
 C1   21.2200  19.7700  41.1000  15.0350    .2500   3.9600    .6060
 C2   22.3300  19.8300  43.2000  15.0350    .2500   3.9600    .6060
 C3   21.0400  18.0300  42.7700  15.0350    .2500   3.9600    .6060
 N4   21.0600  19.4900  42.5400  14.0067    .0000   3.2500    .7110
 C5   20.0100  20.2600  43.2200  14.0270    .2500   3.9100    .6060
 C6   18.5600  19.9100  42.9000  14.0270    .2000   3.8000    .6060
 O7   18.1800  20.1500  41.5500  15.9994   -.4300   3.0000    .7110
 P8   16.8000  19.5800  40.9300  30.9738    .7800   3.7400    .8360
 O9   15.9600  20.7000  40.4700  15.9994   -.6600   2.9600    .8780
 O10  16.2300  18.5800  41.8600  15.9994   -.6600   2.9600    .8780
 O11  17.2500  18.7600  39.6200  15.9994   -.4300   3.0000    .7110
 C12  18.2000  19.4200  38.7800  14.0270    .2000   3.8000    .6060
 C13  18.4200  18.8500  37.3800  13.0190    .2500   3.8000    .3340
 O14  17.1200  19.0200  36.7900  15.9994   -.4000   3.0000    .7110
 C15  16.7800  20.1400  36.1100  12.0110    .5500   3.7500    .4380
 O16  17.1300  21.2900  36.3900  15.9994   -.4500   2.9600    .6060
 C17  15.5800  19.8200  35.2200  14.0270    .0500   3.9600    .3800
 C18  16.0200  19.6700  33.7600  14.0270    .0000   3.9600    .3800
 C19  14.9400  19.8600  32.7000  14.0270    .0000   3.9600    .3800
 C20  15.5900  19.9200  31.3200  14.0270    .0000   3.9600    .3800
 C21  14.7800  20.7100  30.2900  14.0270    .0000   3.9600    .3800
 C22  15.3800  20.7600  28.8900  14.0270    .0000   3.9600    .3800
 C23  14.7200  21.8000  27.9800  14.0270    .0000   3.9600    .3800
 C24  15.5000  22.2500  26.7500  14.0270    .0000   3.9600    .3800
 C25  14.5400  23.2400  26.0900  14.0270    .0000   3.9600    .3800
 C26  15.4200  23.8000  24.9700  14.0270    .0000   3.9600    .3800
 C27  14.6400  24.5400  23.8800  14.0270    .0000   3.9600    .3800
 C28  15.4200  25.2500  22.7700  14.0270    .0000   3.9600    .3800
 C29  14.3700  26.0500  22.0100  14.0270    .0000   3.9600    .3800
 C30  13.5800  26.8900  23.0100  14.0270    .0000   3.9600    .3800
 C31  12.5500  27.7400  22.2700  15.0350    .0000   3.9600    .5700
 C32  19.5400  19.7000  36.7700  14.0270    .2500   3.8000    .6060
 O33  19.4800  19.8900  35.3500  15.9994   -.4000   3.0000    .7110
 C34  20.4600  20.6000  34.7300  12.0110    .5500   3.7500    .4380
 O35  21.0800  21.5400  35.2300  15.9994   -.4500   2.9600    .6060
 C36  20.4100  20.4900  33.2000  14.0270    .0500   3.9600    .3800
 C37  19.7000  21.6900  32.5600  14.0270    .0000   3.9600    .3800
 C38  19.7100  21.8600  31.0400  14.0270    .0000   3.9600    .3800
 C39  21.1000  21.9000  30.4100  14.0270    .0000   3.9600    .3800
 C40  21.0000  21.8400  28.8900  14.0270    .0000   3.9600    .3800
 C41  20.2000  20.6000  28.4700  14.0270    .0000   3.9600    .3800
 C42  20.1500  20.4900  26.9400  14.0270    .0000   3.9600    .3800
 C43  19.2900  19.3300  26.4500  14.0270    .0000   3.9600    .3800
 C44  19.1900  19.3300  24.9200  14.0270    .0000   3.9600    .3800
 C45  18.4900  18.0500  24.4800  14.0270    .0000   3.9600    .3800
 C46  19.3100  16.8300  24.8900  14.0270    .0000   3.9600    .3800
 C47  18.5900  15.4900  24.7400  14.0270    .0000   3.9600    .3800
 C48  17.3400  15.2400  25.5900  14.0270    .0000   3.9600    .3800
 C49  16.0800  15.4100  24.7400  14.0270    .0000   3.9600    .3800
 C50  14.9500  15.1200  25.7300  15.0350    .0000   3.9600    .5700
#
1

#Number of bonds
   49
0    1    4      1.4700    3766.000000      .0   .0
0    2    4      1.4700    3766.000000      .0   .0
0    3    4      1.4700    3766.000000      .0   .0
0    4    5      1.4700    3766.000000      .0   .0
0    5    6      1.5300    3347.000000      .0   .0
0    6    7      1.4300    3347.000000      .0   .0
0    7    8      1.6100    2510.000000      .0   .0
0    8    9      1.4800    3347.000000      .0   .0
0    8   10      1.4800    3347.000000      .0   .0
0    8   11      1.6100    2510.000000      .0   .0
0   11   12      1.4300    3347.000000      .0   .0
0   12   13      1.5300    3347.000000      .0   .0
0   13   14      1.4300    3347.000000      .0   .0
0   14   15      1.3600    3766.000000      .0   .0
0   15   16      1.2300    5021.000000      .0   .0
0   15   17      1.5300    3347.000000      .0   .0
0   17   18      1.5300    3347.000000      .0   .0
0   18   19      1.5300    3347.000000      .0   .0
0   19   20      1.5300    3347.000000      .0   .0
0   20   21      1.5300    3347.000000      .0   .0
0   21   22      1.5300    3347.000000      .0   .0
0   22   23      1.5300    3347.000000      .0   .0
0   23   24      1.5300    3347.000000      .0   .0
0   24   25      1.5300    3347.000000      .0   .0
0   25   26      1.5300    3347.000000      .0   .0
0   26   27      1.5300    3347.000000      .0   .0
0   27   28      1.5300    3347.000000      .0   .0
0   28   29      1.5300    3347.000000      .0   .0
0   29   30      1.5300    3347.000000      .0   .0
0   30   31      1.5300    3347.000000      .0   .0
0   13   32      1.5300    3347.000000      .0   .0
0   32   33      1.4300    3347.000000      .0   .0
0   33   34      1.3600    3766.000000      .0   .0
0   34   35      1.2300    5021.000000      .0   .0
0   34   36      1.5300    3347.000000      .0   .0
0   36   37      1.5300    3347.000000      .0   .0
0   37   38      1.5300    3347.000000      .0   .0
0   38   39      1.5300    3347.000000      .0   .0
0   39   40      1.5300    3347.000000      .0   .0
0   40   41      1.5300    3347.000000      .0   .0
0   41   42      1.5300    3347.000000      .0   .0
0   42   43      1.5300    3347.000000      .0   .0
0   43   44      1.5300    3347.000000      .0   .0
0   44   45      1.5300    3347.000000      .0   .0
0   45   46      1.5300    3347.000000      .0   .0
0   46   47      1.5300    3347.000000      .0   .0
0   47   48      1.5300    3347.000000      .0   .0
0   48   49      1.5300    3347.000000      .0   .0
0   49   50      1.5300    3347.000000      .0   .0
#Number of angles
57
     1     4     2      109.500    460.200
     1     4     3      109.500    460.200
     1     4     5      109.500    460.200
     2     4     3      109.500    460.200
     2     4     5      109.500    460.200
     3     4     5      109.500    460.200
     4     5     6      109.500    460.200
     5     6     7      109.500    460.200
     6     7     8      120.000    397.500
     7     8     9      109.500    397.500
     7     8    10      109.500    397.500
     7     8    11      103.000    397.500
     9     8    10      120.000    585.800
     9     8    11      109.500    397.500
    10     8    11      109.500    397.500
     8    11    12      120.000    397.500
    11    12    13      111.000    460.200
    12    13    14      109.500    460.200
    12    13    32      109.500    460.200
    14    13    32      109.500    460.200
    13    14    15      120.000    418.400
    14    15    16      124.000    502.100
    14    15    17      115.000    502.100
    16    15    17      121.000    502.100
    15    17    18      120.000    585.800
    17    18    19      111.000    460.200
    18    19    20      111.000    460.200
    19    20    21      111.000    460.200
    20    21    22      111.000    460.200
    21    22    23      111.000    460.200
    22    23    24      111.000    460.200
    23    24    25      111.000    460.200
    24    25    26      111.000    460.200
    25    26    27      111.000    460.200
    26    27    28      111.000    460.200
    27    28    29      111.000    460.200
    28    29    30      111.000    460.200
    29    30    31      111.000    460.200
    13    32    33      111.000    460.200
    32    33    34      120.000    418.400
    33    34    35      124.000    502.100
    33    34    36      115.000    502.100
    35    34    36      121.000    502.100
    34    36    37      120.000    585.800
    36    37    38      111.000    460.200
    37    38    39      111.000    460.200
    38    39    40      111.000    460.200
    39    40    41      111.000    460.200
    40    41    42      111.000    460.200
    41    42    43      111.000    460.200
    42    43    44      111.000    460.200
    43    44    45      111.000    460.200
    44    45    46      111.000    460.200
    45    46    47      111.000    460.200
    46    47    48      111.000    460.200
    47    48    49      111.000    460.200
    48    49    50      111.000    460.200
#Number of dihedrals
   40
    2    4    5    6    0.    3.76560     3 
    4    5    6    7    0.    5.85760     3
    5    6    7    8    0.    3.76560     3 
    6    7    8   11    0.    1.05520     3
    7    8   11   12    0.    3.13800     2
    8   11   12   13    0.    3.76560     3 
   11   12   13   14    0.    2.09200     2 
   12   13   14   15    0.    3.76560     3 
   13   14   15   17  180.   16.73600     2
   14   15   17   18    0.    0.41840     6
   15   17   18   19    0.    5.85760     3
   17   18   19   20  180.    2.          5
   18   19   20   21  180.    2.          5
   19   20   21   22  180.    2.          5
   20   21   22   23  180.    2.          5
   21   22   23   24  180.    2.          5
   22   23   24   25  180.    2.          5
   23   24   25   26  180.    2.          5
   24   25   26   27  180.    2.          5
   25   26   27   28  180.    2.          5
   26   27   28   29  180.    2.          5
   27   28   29   30  180.    2.          5
   28   29   30   31  180.    2.          5
   14   13   32   33    0.    2.09200     2 
   13   32   33   34    0.    3.76560     3 
   32   33   34   36  180.   16.73600     2
   33   34   36   37    0.    0.41840     6
   34   36   37   38    0.    5.85760     3
   36   37   38   39  180.    2.          5
   37   38   39   40  180.    2.          5
   38   39   40   41  180.    2.          5
   39   40   41   42  180.    2.          5
   40   41   42   43  180.    2.          5
   41   42   43   44  180.    2.          5
   42   43   44   45  180.    2.          5
   43   44   45   46  180.    2.          5
   44   45   46   47  180.    2.          5
   45   46   47   48  180.    2.          5
   46   47   48   49  180.    2.          5 
   47   48   49   50  180.    2.          5