ch3oh.mol

分子动力学模拟程序

#=========================================================I
#             Flexible methanol model (all-atom)          I
#             Gas phase geometry (microwave)              I
#             Epsilons,sigmas (virtually TIPS)            I
#             Morse potential OH                          I
#             by P.A. Giguere, JCP 18, 88 (1950)          I
#             Bonds/angles by Micke Odelius               I
#             Torsions by Jorgensen JACS 105, 1407 (1982) I
#             V(psi)=V0(1+cos(3*psi))/2                   I
#             V0 = 1.07 kCal/mol (exp)                    I
#=========================================================I
#     Number of sites
    6
#         X          Y         Z          MASS        Q        S          E
 O      .0285      .0000      .6948      15.9994    -.6000    3.0000     .6699
 C      .0285      .0000     -.7322      12.0111    -.1000    3.8000     .1675
 H     -.8760      .0000     1.0044       1.0080     .4000     .0000     .0000
 HC    1.0595      .0000    -1.1022       1.0080     .1000    2.4000     .1675
 HC    -.4870      .8929    -1.1022       1.0080     .1000    2.4000     .1675
 HC    -.4870     -.8929    -1.1022       1.0080     .1000    2.4000     .1675
#
9
             Flexible methanol model (all-atom)          
             Gas phase geometry (microwave)              
             Epsilons,sigmas (virtually TIPS)            
             Morse potential OH                          
             by P.A. Giguere, JCP 18, 88 (1950)          
             Bonds/angles by Micke Odelius               
             Torsions by Jorgensen JACS 105, 1407 (1982) 
             V(psi)=V0(1+cos(3*psi))/2                   
             V0 = 1.07 kCal/mol (exp)                    
#     Number of bonds
     5
#ID    N1    N2      Reqv         FB             D            RHO (