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*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20060524 153444.174 +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
!
c2 ha1 344.300000000 1.087000000
c3 hc 337.300000000 1.092000000
ce ha2 341.500000000 1.089000000
c2 c3 328.300000000 1.508000000
c2 ce 560.500000000 1.339000000
ce ce 390.500000000 1.451000000
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
!
c2 c3 hc 47.000000000 110.490047525
c2 ce ha2 49.600000000 121.100051901
ha1 c2 c3 45.700000000 117.300050272
ha1 c2 ce 49.600000000 121.190052111
hc c3 hc 39.400000000 108.350046723
ce ce ha2 47.500000000 115.900049672
c2 c3 c2 64.600000000 109.710046847
c2 ce ce 65.700000000 123.080052520
c3 c2 ce 65.700000000 117.400050315
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
!
c2 c3 c2 ha1 0.000000000 2 0.000000000
c2 ce ce ha2 1.000000000 2 180.000077144
ha1 c2 c3 hc 0.000000000 2 0.000000000
ha1 c2 ce ce 6.650000000 2 180.000077144
ha1 c2 ce ha2 6.650000000 2 180.000077144
c3 c2 ce ha2 6.650000000 2 180.000077144
ce c2 c3 hc 0.000000000 2 0.000000000
ha2 ce ce ha2 1.000000000 2 180.000077144
c2 c3 c2 ce 0.000000000 2 0.000000000
c2 ce ce c2 1.000000000 2 180.000077144
c3 c2 ce ce 6.650000000 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
!
c2 0.000000000 0.086000000 1.908000000
ha1 0.000000000 0.015000000 1.459000000
c3 0.000000000 0.109400000 1.908000000
hc 0.000000000 0.015700000 1.487000000
ce 0.000000000 0.086000000 1.908000000
ha2 0.000000000 0.015000000 1.459000000
END
!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
c2 -0.238180000
ha1 0.132210000
c3 0.088690000
hc 0.051510000
ce -0.129140000
ha2 0.139260000
END CHARGES
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