ch4.mol

分子动力学模拟程序

#==================================================I
#       Molecular Dynamics Data Base               I
#       Configuration and interaction potential    I
#==================================================I
#           Methane (CH4)                          I
#==================================================I 
#       Number of sites
 1
#       X        Y         Z         M          Q         sigma     epsilon
#               (A)                 (u)        (e)        (A)        (kJ/M)
CH4     0.       0.        0.      16.043      0.        3.73        1.2309
#    Num. of strings for the reference
4
       Methane (CH4)   (1 site OPLS)
       Parameters from:
       JORGENSEN ET.AL (1984)
       J.AM.CHEM.SOC., VOL 106, NO 22, P 6638-6646
#   Num. of bonds
 0
#   Num. of angles
 0
#   Num of dihedrals
 0
#   Num of impropers
 0
#   Num of h-bonds
 0