*>>>>>>> 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