*>>>>>>>   AMBER FF Converted into CHARMM FF style                      <<<<<<<
*>>>>>>>   Generated on :: 20060531 154614.032 +0200 by :: teo          <<<<<<<
*>>>>>>>   pcihpc07                                                     <<<<<<<
*>>>>>>>   Leap Title :: MOL                                            <<<<<<<
*>>>>>>>   Send all comments related to the FFs conversion to           <<<<<<<
*>>>>>>>   teodoro.laino@gmail.com                                      <<<<<<<
 
BONDS
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb          b0
!
oh   ho     369.600000000    0.974000000
oh   oh     340.500000000    1.469000000
 
ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types     Ktheta    Theta0   Kub     S0
!
oh   oh   ho      49.300000000   98.720042538
 
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types             Kchi    n   delta
!
ho   oh   oh   ho       1.600000000    2    0.000000000
 
IMPROPER
!
!V(improper) = Kpsi(psi - psi0)**2
!
!Kpsi: kcal/mole/rad**2
!psi0: degrees
!note that the second column of numbers (0) is ignored
!
!atom types           Kpsi                   psi0
!
 
NONBONDED
!
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
!
!atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4
!
oh       0.000000000    0.210400000    1.721000000
ho       0.000000000    0.000000000    0.000000000
 
END

!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
oh      -0.424970000
ho       0.424970000
END CHARGES
