octanol.smol

分子动力学模拟程序

# octanol molecule CH3-(CH2)7-OH
#  atoms
  27
#         X        Y         Z        Q   Type      
H      3.0102   0.4590   3.9290  0.43000  H   
O      2.9752   0.2631   2.9921 -0.66000  OH1 
C1     2.7163   1.4952   2.3701  0.05000  CT2 
H11    3.6748   2.0353   2.3502  0.09000  HA  
H12    1.9781   2.1212   2.9531  0.09000  HA  
C2     2.1702   1.2855   0.9541 -0.18000  CT2 
H21    2.0570   2.2817   0.4347  0.09000  HA  
H22    2.9128   0.6740   0.3709  0.09000  HA  
C3     0.7887   0.5857   0.9300 -0.18000  CT2 
H31    0.0652   1.2489   1.4669  0.09000  HA  
H32    0.8251  -0.3830   1.4740  0.09000  HA  
C4     0.3432   0.2969  -0.4778 -0.18000  CT2 
H41    0.3532   1.2194  -1.1004  0.09000  HA  
H42    1.0459  -0.4683  -0.8815  0.09000  HA  
C5    -1.1107  -0.2244  -0.4439 -0.18000  CT2 
H51   -1.7593   0.5939  -0.0934  0.09000  HA  
H52   -1.1320  -1.1166   0.2458  0.09000  HA  
C6    -1.6176  -0.7330  -1.8378 -0.18000  CT2 
H61   -1.4905   0.0175  -2.6783  0.09000  HA  
H62   -0.9597  -1.6055  -2.0992  0.09000  HA  
C7    -3.0792  -1.1808  -1.8148 -0.18000  CT2 
H71   -3.7471  -0.3672  -1.5544  0.09000  HA  
H72   -3.2826  -1.9081  -1.0164  0.09000  HA  
C8    -3.5419  -1.7869  -3.1033 -0.27000  CT3 
H81   -3.4931  -0.9028  -4.0902  0.09000  HA  
H82   -2.7687  -2.7694  -3.4671  0.09000  HA  
H83   -4.8211  -2.1858  -2.9430  0.09000  HA  
#  bonds
26
1 2
2 3
3 4
3 5
3 6
6 7 
6 8
6 9
9 10
9 11
9 12
12 13
12 14
12 15
15 16
15 17
15 18
18 19
18 20
18 21
21 22
21 23
21 24
24 25
24 26
24 27