*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< *>>>>>>> Generated on :: 20041205 232934.884 +0100 by :: teo <<<<<<< *>>>>>>> Teddy <<<<<<< *>>>>>>> Leap Title :: H2PO <<<<<<< *>>>>>>> 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 553.000000000 0.960000000 HW OW 553.000000000 0.957200000 HW HW 553.000000000 1.513600000 P O2 525.000000000 1.480000000 P OH 230.000000000 1.610000000 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 ! P OH HO 45.000000000 108.500046500 O2 P OH 45.000000000 108.230046442 O2 P O2 140.000000000 119.900051386 OH P OH 45.000000000 102.600043972 DIHEDRALS ! !V(dihedral) = Kchi(1 + cos(n(chi) - delta)) ! !Kchi: kcal/mole !n: multiplicity !delta: degrees ! !atom types Kchi n delta ! O2 P OH HO 0.250000000 3 0.000000000 OH P OH HO 0.250000000 3 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 ! P 0.000000000 0.200000000 2.100000000 O2 0.000000000 0.210000000 1.661200000 OH 0.000000000 0.210400000 1.721000000 HO 0.000000000 0.000000000 0.000000000 OW 0.000000000 0.152000000 1.768300000 HW 0.000000000 0.000000000 0.000000000 END