1*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< 2*>>>>>>> Generated on :: 20041205 232934.884 +0100 by :: teo <<<<<<< 3*>>>>>>> Teddy <<<<<<< 4*>>>>>>> Leap Title :: H2PO <<<<<<< 5*>>>>>>> Send all comments related to the FFs conversion to <<<<<<< 6*>>>>>>> teodoro.laino@gmail.com <<<<<<< 7 8BONDS 9! 10!V(bond) = Kb(b - b0)**2 11! 12!Kb: kcal/mole/A**2 13!b0: A 14! 15!atom type Kb b0 16! 17OH HO 553.000000000 0.960000000 18HW OW 553.000000000 0.957200000 19HW HW 553.000000000 1.513600000 20P O2 525.000000000 1.480000000 21P OH 230.000000000 1.610000000 22 23ANGLES 24! 25!V(angle) = Ktheta(Theta - Theta0)**2 26! 27!V(Urey-Bradley) = Kub(S - S0)**2 28! 29!Ktheta: kcal/mole/rad**2 30!Theta0: degrees 31!Kub: kcal/mole/A**2 (Urey-Bradley) 32!S0: A 33! 34!atom types Ktheta Theta0 Kub S0 35! 36P OH HO 45.000000000 108.500046500 37O2 P OH 45.000000000 108.230046442 38O2 P O2 140.000000000 119.900051386 39OH P OH 45.000000000 102.600043972 40 41DIHEDRALS 42! 43!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) 44! 45!Kchi: kcal/mole 46!n: multiplicity 47!delta: degrees 48! 49!atom types Kchi n delta 50! 51O2 P OH HO 0.250000000 3 0.000000000 52OH P OH HO 0.250000000 3 0.000000000 53 54IMPROPER 55! 56!V(improper) = Kpsi(psi - psi0)**2 57! 58!Kpsi: kcal/mole/rad**2 59!psi0: degrees 60!note that the second column of numbers (0) is ignored 61! 62!atom types Kpsi psi0 63! 64 65NONBONDED 66! 67!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] 68! 69!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) 70!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j 71! 72!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 73! 74P 0.000000000 0.200000000 2.100000000 75O2 0.000000000 0.210000000 1.661200000 76OH 0.000000000 0.210400000 1.721000000 77HO 0.000000000 0.000000000 0.000000000 78OW 0.000000000 0.152000000 1.768300000 79HW 0.000000000 0.000000000 0.000000000 80 81END 82 83