clo4-.mol

分子动力学模拟程序

#==================================================I
#       Molecular Dynamics Data Base               I
#       Configuration and interaction potential    I
#==================================================I
#           ClO4- rigid model                      I
#==================================================I 
#       Number of sites
 5
#       X        Y         Z         M          Q         sigma     epsilon
#               (A)                                                  (kJ/M)
Cl      0.       0.       0.      35.45        1.488      3.4     0.2
Oc      0.       0.      1.445    15.9994     -0.622      3.03    0.50
Oc      0.      1.362   -0.482    15.9994     -0.622      3.03    0.50
Oc     1.18    -0.68    -0.482    15.9994     -0.622      3.03    0.50
Oc    -1.18    -0.68    -0.482    15.9994     -0.622      3.03    0.50
#    Num. of strings for the reference
2
       My ClO4 model
       Bogus parameters
#   Num. of bonds
 9
#ID(typ)    N1   N2         Reqv      Force        D        RHO (A**-1)    
0         1    2           1.445      2000.
0         1    3           1.445      2000.
0         1    4           1.445      2000.
0         1    5           1.445      2000.
0         2    3           2.36       1000.
0         2    4           2.36       1000.
0         2    5           2.36       1000.
0         3    4           2.36       1000.
0         3    5           2.36       1000.
#   Num. of angles
 0                                        
#   Num of dihedrals
 0