*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< *>>>>>>> Generated on :: 20070418 214238.414 +0100 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 HC1 340.000000000 1.090000000 CT3 HC2 340.000000000 1.090000000 CT2 H12 340.000000000 1.090000000 N1 H11 434.000000000 1.010000000 CT4 H13 340.000000000 1.090000000 CT5 HC3 340.000000000 1.090000000 H2 N2 434.000000000 1.010000000 H14 CT6 340.000000000 1.090000000 C1 O1 570.000000000 1.229000000 C1 N1 490.000000000 1.335000000 CT1 C1 317.000000000 1.522000000 CT2 CT3 310.000000000 1.526000000 CT2 C1 317.000000000 1.522000000 N1 CT2 337.000000000 1.449000000 N1 CT4 337.000000000 1.449000000 C2 CT5 317.000000000 1.522000000 O2 C2 570.000000000 1.229000000 N2 C2 490.000000000 1.335000000 CT6 N2 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 HC1 CT1 C1 50.000000000 109.500046929 HC1 CT1 HC1 35.000000000 109.500046929 HC2 CT3 HC2 35.000000000 109.500046929 H12 CT2 CT3 50.000000000 109.500046929 H12 CT2 C1 50.000000000 109.500046929 CT2 CT3 HC2 50.000000000 109.500046929 H11 N1 CT2 50.000000000 118.040050474 N1 CT2 H12 50.000000000 109.500046929 H13 CT4 H13 35.000000000 109.500046929 H11 N1 CT4 50.000000000 118.040050474 N1 CT4 H13 50.000000000 109.500046929 HC3 CT5 HC3 35.000000000 109.500046929 C2 CT5 HC3 50.000000000 109.500046929 H2 N2 C2 50.000000000 120.000051429 CT6 N2 H2 50.000000000 118.040050474 H14 CT6 N2 50.000000000 109.500046929 H14 CT6 H14 35.000000000 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 C1 N1 CT4 50.000000000 121.900052243 CT3 CT2 C1 63.000000000 111.100047615 CT2 C1 O1 80.000000000 120.400051601 CT2 C1 N1 70.000000000 116.600049972 N1 CT2 CT3 80.000000000 109.700047015 N1 CT2 C1 63.000000000 110.100047186 O2 C2 CT5 80.000000000 120.400051601 N2 C2 CT5 70.000000000 116.600049972 N2 C2 O2 80.000000000 122.900052672 CT6 N2 C2 50.000000000 121.900052243 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 H12 0.000000000 2 0.000000000 HC1 CT1 C1 O1 0.800000000 1 0.000000000 HC1 CT1 C1 O1 0.080000000 3 180.000077144 HC1 CT1 C1 N1 0.000000000 2 0.000000000 HC1 CT1 C1 O1 0.000000000 2 0.000000000 CT1 C1 N1 H11 2.500000000 2 180.000077144 C1 N1 CT4 H13 0.000000000 2 0.000000000 HC2 CT3 CT2 C1 0.155555556 3 0.000000000 H12 CT2 CT3 HC2 0.155555556 3 0.000000000 H12 CT2 C1 O1 0.800000000 1 0.000000000 H12 CT2 C1 O1 0.080000000 3 180.000077144 H12 CT2 C1 N1 0.000000000 2 0.000000000 CT2 C1 N1 H11 2.500000000 2 180.000077144 H11 N1 CT2 H12 0.000000000 2 0.000000000 H11 N1 CT2 CT3 0.000000000 2 0.000000000 H11 N1 CT2 C1 0.000000000 2 0.000000000 N1 CT2 CT3 HC2 0.155555556 3 0.000000000 H11 N1 CT4 H13 0.000000000 2 0.000000000 O2 C2 CT5 HC3 0.800000000 1 0.000000000 O2 C2 CT5 HC3 0.000000000 2 0.000000000 O2 C2 CT5 HC3 0.080000000 3 180.000077144 N2 C2 CT5 HC3 0.000000000 2 0.000000000 H2 N2 C2 CT5 2.500000000 2 180.000077144 H2 N2 C2 O2 2.000000000 1 0.000000000 H2 N2 C2 O2 2.500000000 2 180.000077144 H14 CT6 N2 C2 0.000000000 2 0.000000000 H14 CT6 N2 H2 0.000000000 2 0.000000000 O1 C1 N1 CT2 2.500000000 2 180.000077144 C1 N1 CT2 CT3 0.530000000 1 0.000000000 C1 N1 CT2 CT3 0.150000000 3 180.000077144 C1 N1 CT2 CT3 0.500000000 4 180.000077144 C1 N1 CT2 C1 0.800000000 1 0.000000000 C1 N1 CT2 C1 0.850000000 2 180.000077144 CT1 C1 N1 CT2 2.500000000 2 180.000077144 O1 C1 N1 CT4 2.500000000 2 180.000077144 CT3 CT2 C1 O1 0.000000000 2 0.000000000 CT3 CT2 C1 N1 0.070000000 2 0.000000000 CT3 CT2 C1 N1 0.100000000 4 0.000000000 CT2 C1 N1 CT4 2.500000000 2 180.000077144 N1 CT2 C1 O1 0.000000000 2 0.000000000 N1 CT2 C1 N1 1.700000000 1 180.000077144 N1 CT2 C1 N1 2.000000000 2 180.000077144 CT6 N2 C2 CT5 2.500000000 2 180.000077144 CT6 N2 C2 O2 2.500000000 2 180.000077144 C1 CT2 N1 H11 1.100000000 2 180.000077144 C1 CT4 N1 H11 1.100000000 2 180.000077144 C2 CT6 N2 H2 1.100000000 2 180.000077144 CT1 N1 C1 O1 10.500000000 2 180.000077144 CT2 N1 C1 O1 10.500000000 2 180.000077144 CT5 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 ! HC1 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 H12 0.000000000 0.015700000 1.386999999 CT3 0.000000000 0.109400000 1.908000000 HC2 0.000000000 0.015700000 1.487000000 CT4 0.000000000 0.109400000 1.908000000 H13 0.000000000 0.015700000 1.386999999 HC3 0.000000000 0.015700000 1.487000000 CT5 0.000000000 0.109400000 1.908000000 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 CT6 0.000000000 0.109400000 1.908000000 H14 0.000000000 0.015700000 1.386999999 END ! ! This Section can be cutted & pasted into the Fist input file.. ! CHARGES HC1 0.143700000 CT1 -0.518800000 C1 0.673099998 O1 -0.585399999 N1 -0.493700000 H11 0.301800000 CT2 0.044800000 H12 0.022800000 CT3 -0.090900000 HC2 0.042500000 CT4 -0.007600000 H13 0.066500000 HC3 0.017300000 CT5 -0.041100000 C2 0.586900002 O2 -0.591099998 N2 -0.419200000 H2 0.282300000 CT6 -0.207800000 H14 0.112700000 END CHARGES