xe.mol

分子动力学模拟程序

#==================================================I
#       Molecular Dynamics Data Base               I
#       Configuration and interaction potential    I
#==================================================I
#             Xenon                                I
#==================================================I 
#       Number of sites
 1
#       X        Y         Z         M          Q         sigma     epsilon
Xe      0.        0.       0.      131.3       0.       3.924      0.512226
#    Num. of strings for the reference
3
       Xenon
       Parameters from:          
        ...
#   Num. of bonds
 0
#   Num. of angles
 0
#   Num of dihedrals
 0