octn_ua.mol

分子动力学模拟程序

#  Number of atoms 
           10
H       3.010    0.459    3.929   1.0080   0.4350   0.0000   0.0000 H        1
O       2.975    0.263    2.992  15.9994  -0.7000   3.070    0.7118 OH1      2
C1      2.716    1.495    2.370  14.0270   0.2650   3.9052   0.4940 COA      3
C2      2.170    1.286    0.954  14.0270   0.0000   3.9052   0.4940 CUA      4
C3      0.789    0.586    0.930  14.0270   0.0000   3.9052   0.4940 CUA      5
C4      0.343    0.297   -0.478  14.0270   0.0000   3.9052   0.4940 CUA      6
C5     -1.111   -0.224   -0.444  14.0270   0.0000   3.9052   0.4940 CUA      7
C6     -1.618   -0.733   -1.838  14.0270   0.0000   3.9052   0.4940 CUA      8
C7     -3.079   -1.181   -1.815  14.0270   0.0000   3.9052   0.4940 CUA      9
C8     -3.542   -1.787   -3.103  15.0350   0.0000   3.9052   0.6280 CMA     10
 5
 United atom OPLS octanol model
 S.E.DeBolt, P.A.Kollman, JACS 117, 5316 (1995)
 Morse potential for OH bond
 File created by utility MAKEMOL, package MDynaMix
 Coordinates taken from file octn_ua.smol    
#  Number of bonds 
            9
     1     1     2  0.94500   2284.30  376.3500   2.4400  #  H   -OH1 
     0     2     3  1.43000   1000.00                     #  OH1 -CUA 
     0     3     4  1.53000   1000.00                     #  CUA -CUA 
     0     4     5  1.53000   1000.00                     #  CUA -CUA 
     0     5     6  1.53000   1000.00                     #  CUA -CUA 
     0     6     7  1.53000   1000.00                     #  CUA -CUA 
     0     7     8  1.53000   1000.00                     #  CUA -CUA 
     0     8     9  1.53000   1000.00                     #  CUA -CUA 
     0     9    10  1.53000   1000.00                     #  CUA -CUA 
#  Number of angles 
            8
     1     2     3  108.5000    230.30     #  H   -OH1 -CUA 
     2     3     4  112.0000    335.00     #  OH1 -CUA -CUA 
     3     4     5  112.0000    263.80     #  CUA -CUA -CUA 
     4     5     6  112.0000    263.80     #  CUA -CUA -CUA 
     5     6     7  112.0000    263.80     #  CUA -CUA -CUA 
     6     7     8  112.0000    263.80     #  CUA -CUA -CUA 
     7     8     9  112.0000    263.80     #  CUA -CUA -CUA 
     8     9    10  112.0000    263.80     #  CUA -CUA -CUA 
#  Number of torsions
           14
     1     2     3     4    0.000    0.774   1  #H   -OH1 -CUA -CUA 
     1     2     3     4    0.000    0.837   3  #H   -OH1 -CUA -CUA 
     2     3     4     5  180.000    0.167   2  #OH1 -CUA -CUA -CUA 
     2     3     4     5    0.000    2.973   3  #OH1 -CUA -CUA -CUA 
     3     4     5     6  180.000    0.167   2  #CUA -CUA -CUA -CUA 
     3     4     5     6    0.000    2.973   3  #CUA -CUA -CUA -CUA 
     4     5     6     7  180.000    0.167   2  #CUA -CUA -CUA -CUA 
     4     5     6     7    0.000    2.973   3  #CUA -CUA -CUA -CUA 
     5     6     7     8  180.000    0.167   2  #CUA -CUA -CUA -CUA 
     5     6     7     8    0.000    2.973   3  #CUA -CUA -CUA -CUA 
     6     7     8     9  180.000    0.167   2  #CUA -CUA -CUA -CUA 
     6     7     8     9    0.000    2.973   3  #CUA -CUA -CUA -CUA 
     7     8     9    10  180.000    0.126   2  #CUA -CUA -CUA -CUA 
     7     8     9    10    0.000    2.973   3  #CUA -CUA -CUA -CUA