*>>>>>>>   AMBER FF Converted into CHARMM FF style                      <<<<<<<
*>>>>>>>   Generated on :: 20060524 214647.502 +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
!
c31  hc1    337.300000000    1.092000000
c32  hc2    337.300000000    1.092000000
c33  hc3    337.300000000    1.092000000
o    c      648.000000000    1.214000000
c    c31    328.300000000    1.508000000
c31  c32    303.100000000    1.535000000
c32  c33    303.100000000    1.535000000
 
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
!
c    c31  hc1     47.200000000  109.680046777
c31  c32  hc2     46.400000000  110.050047451
hc1  c31  hc1     39.400000000  108.350046723
hc1  c31  c32     46.400000000  110.050047451
c32  c33  hc3     46.400000000  110.050047451
hc2  c32  hc2     39.400000000  108.350046723
hc2  c32  c33     46.400000000  110.050047451
hc3  c33  hc3     39.400000000  108.350046723
o    c    c31     68.000000000  123.110052590
c    c31  c32     63.800000000  110.530047428
c31  c    c31     62.800000000  116.050050023
c31  c32  c33     63.200000000  110.630047471
c32  c33  c32     63.200000000  110.630047471
 
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types             Kchi    n   delta
!
o    c    c31  hc1      0.800000000    1    0.000000000
o    c    c31  hc1      0.080000000    3  180.000077144
o    c    c31  hc1      0.000000000    2  180.000077144
c    c31  c32  hc2      0.155555556    3    0.000000000
c31  c    c31  hc1      0.000000000    2  180.000077144
c31  c32  c33  hc3      0.160000000    3    0.000000000
hc1  c31  c32  hc2      0.150000000    3    0.000000000
hc1  c31  c32  c33      0.160000000    3    0.000000000
c32  c33  c32  hc2      0.160000000    3    0.000000000
hc2  c32  c33  hc3      0.150000000    3    0.000000000
o    c    c31  c32      0.000000000    2  180.000077144
c    c31  c32  c33      0.155555556    3    0.000000000
c31  c    c31  c32      0.000000000    2  180.000077144
c31  c32  c33  c32      0.200000000    1  180.000077144
c31  c32  c33  c32      0.250000000    2  180.000077144
c31  c32  c33  c32      0.180000000    3    0.000000000
o    c    c31  c31     10.500000000    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
!
o        0.000000000    0.210000000    1.661200000
c        0.000000000    0.086000000    1.908000000
c31      0.000000000    0.109400000    1.908000000
hc1      0.000000000    0.015700000    1.487000000
c32      0.000000000    0.109400000    1.908000000
hc2      0.000000000    0.015700000    1.487000000
c33      0.000000000    0.109400000    1.908000000
hc3      0.000000000    0.015700000    1.487000000
 
END

!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
o       -0.541370000
c        0.458570000
c31      0.005880000
hc1      0.010000000
c32      0.012980000
hc2      0.004150000
c33     -0.005170000
hc3     -0.003170000
END CHARGES