1*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< 2*>>>>>>> Generated on :: 20050913 223704.077 +0200 by :: teo <<<<<<< 3*>>>>>>> somazzo <<<<<<< 4*>>>>>>> Leap Title :: <<<<<<< 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! 17HW OW 553.000000000 0.957200000 18HW HW 553.000000000 1.513600000 19 20ANGLES 21! 22!V(angle) = Ktheta(Theta - Theta0)**2 23! 24!V(Urey-Bradley) = Kub(S - S0)**2 25! 26!Ktheta: kcal/mole/rad**2 27!Theta0: degrees 28!Kub: kcal/mole/A**2 (Urey-Bradley) 29!S0: A 30! 31!atom types Ktheta Theta0 Kub S0 32! 33 34DIHEDRALS 35! 36!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) 37! 38!Kchi: kcal/mole 39!n: multiplicity 40!delta: degrees 41! 42!atom types Kchi n delta 43! 44 45IMPROPER 46! 47!V(improper) = Kpsi(psi - psi0)**2 48! 49!Kpsi: kcal/mole/rad**2 50!psi0: degrees 51!note that the second column of numbers (0) is ignored 52! 53!atom types Kpsi psi0 54! 55 56NONBONDED 57! 58!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] 59! 60!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) 61!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j 62! 63!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 64! 65IP 0.000000000 0.002770000 1.867999999 66IM 0.000000000 0.100000000 2.469999999 67OW 0.000000000 0.152000000 1.768300000 68HW 0.000000000 0.000000000 0.000000000 69 70END 71 72! 73! This Section can be cutted & pasted into the Fist input file.. 74! 75CHARGES 76IP 1.000000000 77IM -1.000000000 78OW -0.834000000 79HW 0.417000000 80END CHARGES 81