*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< *>>>>>>> Generated on :: 20060602 210843.445 +0200 by :: teo <<<<<<< *>>>>>>> pcihpc07 <<<<<<< *>>>>>>> Leap Title :: ACE <<<<<<< *>>>>>>> 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 ! CT1 HC 340.000000000 1.090000000 CT2 H0 340.000000000 1.090000000 N1 H11 434.000000000 1.010000000 CT3 H12 340.000000000 1.090000000 N2 H2 434.000000000 1.010000000 C1 O1 570.000000000 1.229000000 C1 N1 490.000000000 1.335000000 CT1 C1 317.000000000 1.522000000 C2 O2 570.000000000 1.229000000 C2 N2 490.000000000 1.335000000 CT2 C2 317.000000000 1.522000000 N1 CT2 337.000000000 1.449000000 N2 CT3 337.000000000 1.449000000 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 ! C1 N1 H11 50.000000000 120.000051429 HC CT1 C1 50.000000000 109.500046929 HC CT1 HC 35.000000000 109.500046929 C2 N2 H2 50.000000000 120.000051429 H0 CT2 C2 50.000000000 109.500046929 H0 CT2 H0 35.000000000 109.500046929 H11 N1 CT2 50.000000000 118.040050474 N1 CT2 H0 50.000000000 109.500046929 H12 CT3 H12 35.000000000 109.500046929 H2 N2 CT3 50.000000000 118.040050474 N2 CT3 H12 50.000000000 109.500046929 O1 C1 N1 80.000000000 122.900052672 C1 N1 CT2 50.000000000 121.900052243 CT1 C1 O1 80.000000000 120.400051601 CT1 C1 N1 70.000000000 116.600049972 O2 C2 N2 80.000000000 122.900052672 C2 N2 CT3 50.000000000 121.900052243 CT2 C2 O2 80.000000000 120.400051601 CT2 C2 N2 70.000000000 116.600049972 N1 CT2 C2 63.000000000 110.100047186 DIHEDRALS ! !V(dihedral) = Kchi(1 + cos(n(chi) - delta)) ! !Kchi: kcal/mole !n: multiplicity !delta: degrees ! !atom types Kchi n delta ! O1 C1 N1 H11 2.000000000 1 0.000000000 O1 C1 N1 H11 2.500000000 2 180.000077144 C1 N1 CT2 H0 0.457500000 1 0.000000000 C1 N1 CT2 H0 1.255800000 2 180.000077144 HC CT1 C1 O1 0.800000000 1 0.000000000 HC CT1 C1 O1 0.080000000 3 180.000077144 HC CT1 C1 N1 0.000000000 2 0.000000000 HC CT1 C1 O1 0.000000000 2 0.000000000 CT1 C1 N1 H11 2.500000000 2 180.000077144 O2 C2 N2 H2 2.000000000 1 0.000000000 O2 C2 N2 H2 2.500000000 2 180.000077144 C2 N2 CT3 H12 0.000000000 2 0.000000000 H0 CT2 C2 O2 0.000000000 2 0.000000000 H0 CT2 C2 N2 1.060700000 1 180.000077144 H0 CT2 C2 N2 0.011000000 2 0.000000000 CT2 C2 N2 H2 2.500000000 2 180.000077144 H11 N1 CT2 H0 0.000000000 2 0.000000000 H11 N1 CT2 C2 0.000000000 2 0.000000000 H2 N2 CT3 H12 0.000000000 2 0.000000000 O1 C1 N1 CT2 2.500000000 2 180.000077144 C1 N1 CT2 C2 1.015900000 1 0.000000000 C1 N1 CT2 C2 0.345100000 2 180.000077144 C1 N1 CT2 C2 0.225900000 3 0.000000000 CT1 C1 N1 CT2 2.500000000 2 180.000077144 O2 C2 N2 CT3 2.500000000 2 180.000077144 CT2 C2 N2 CT3 2.500000000 2 180.000077144 N1 CT2 C2 O2 0.000000000 2 0.000000000 N1 CT2 C2 N2 0.683900000 1 180.000077144 N1 CT2 C2 N2 1.453700000 2 180.000077144 N1 CT2 C2 N2 0.461500000 3 180.000077144 C1 CT2 N1 H11 1.100000000 2 180.000077144 C2 CT3 N2 H2 1.100000000 2 180.000077144 CT1 N1 C1 O1 10.500000000 2 180.000077144 CT2 N2 C2 O2 10.500000000 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 ! HC 0.000000000 0.015700000 1.487000000 CT1 0.000000000 0.109400000 1.908000000 C1 0.000000000 0.086000000 1.908000000 O1 0.000000000 0.210000000 1.661200000 N1 0.000000000 0.170000000 1.824000000 H11 0.000000000 0.015700000 0.600000000 CT2 0.000000000 0.109400000 1.908000000 H0 0.000000000 0.015700000 1.386999999 C2 0.000000000 0.086000000 1.908000000 O2 0.000000000 0.210000000 1.661200000 N2 0.000000000 0.170000000 1.824000000 H2 0.000000000 0.015700000 0.600000000 CT3 0.000000000 0.109400000 1.908000000 H12 0.000000000 0.015700000 1.386999999 END ! ! This Section can be cutted & pasted into the Fist input file.. ! CHARGES HC 0.112300000 CT1 -0.366200000 C1 0.597200002 O1 -0.567900002 N1 -0.374282000 H11 0.253981000 CT2 -0.128844000 H0 0.088859000 C2 0.580583999 O2 -0.509157000 N2 -0.415700000 H2 0.271900000 CT3 -0.149000000 H12 0.097600000 END CHARGES