*>>>>>>>   AMBER FF Converted into CHARMM FF style                      <<<<<<<
*>>>>>>>   Generated on :: 20060530 131217.149 +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
!
c3   hc     337.300000000    1.092000000
c3   cc     337.300000000    1.499000000
cc   cc     418.300000000    1.429000000
cc   cd     504.000000000    1.371000000
cd   c3     337.300000000    1.499000000
cd   cd     418.300000000    1.429000000
 
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
!
hc   c3   hc      39.400000000  108.350046723
hc   c3   cc      47.200000000  110.860047626
cd   c3   hc      47.200000000  110.860047626
c3   cc   cc      64.700000000  115.970049645
c3   cc   cd      64.800000000  119.450051480
cc   cc   cd      68.200000000  114.190049111
cc   cd   cd      68.200000000  114.190049111
cc   cd   c3      64.800000000  119.450051480
cd   cd   c3      64.700000000  115.970049645
 
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types             Kchi    n   delta
!
hc   c3   cc   cc       0.000000000    3    0.000000000
hc   c3   cc   cd       0.000000000    3    0.000000000
cc   cd   c3   hc       0.000000000    3    0.000000000
cd   cd   c3   hc       0.000000000    3    0.000000000
c3   cc   cc   c3       4.000000000    2  180.000077144
c3   cc   cc   cd       4.000000000    2  180.000077144
c3   cc   cd   cd       4.000000000    2  180.000077144
c3   cc   cd   c3       4.000000000    2  180.000077144
cc   cc   cd   c3       4.000000000    2  180.000077144
cc   cc   cd   cd       4.000000000    2  180.000077144
cc   cd   cd   cc       4.000000000    2  180.000077144
cc   cd   cd   c3       4.000000000    2  180.000077144
cd   cc   cc   cd       4.000000000    2  180.000077144
c3   cd   cd   c3       4.000000000    2  180.000077144
 
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
!
c3       0.000000000    0.109400000    1.908000000
hc       0.000000000    0.015700000    1.487000000
cc       0.000000000    0.086000000    1.908000000
cd       0.000000000    0.086000000    1.908000000
 
END

!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
c3      -0.173370000
hc       0.062150000
cc      -0.013060000
cd      -0.013060000
END CHARGES