*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< *>>>>>>> Generated on :: 20070419 214118.312 +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 H11 340.000000000 1.090000000 N H 434.000000000 1.010000000 CT4 H12 340.000000000 1.090000000 CT5 H13 340.000000000 1.090000000 CT6 H14 340.000000000 1.090000000 HO OH 553.000000000 0.960000000 C O 570.000000000 1.229000000 C N 490.000000000 1.335000000 CT1 C 317.000000000 1.522000000 CT2 CT3 310.000000000 1.526000000 CT2 C 317.000000000 1.522000000 N CT2 337.000000000 1.449000000 CT4 C 317.000000000 1.522000000 N CT4 337.000000000 1.449000000 N CT5 337.000000000 1.449000000 OH CT6 320.000000000 1.410000000 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 ! C N H 50.000000000 120.000051429 HC1 CT1 C 50.000000000 109.500046929 HC1 CT1 HC1 35.000000000 109.500046929 HC2 CT3 HC2 35.000000000 109.500046929 H11 CT2 CT3 50.000000000 109.500046929 H11 CT2 C 50.000000000 109.500046929 CT2 CT3 HC2 50.000000000 109.500046929 H N CT2 50.000000000 118.040050474 N CT2 H11 50.000000000 109.500046929 H12 CT4 C 50.000000000 109.500046929 H12 CT4 H12 35.000000000 109.500046929 H N CT4 50.000000000 118.040050474 N CT4 H12 50.000000000 109.500046929 H13 CT5 H13 35.000000000 109.500046929 H N CT5 50.000000000 118.040050474 N CT5 H13 50.000000000 109.500046929 H14 CT6 H14 35.000000000 109.500046929 OH CT6 H14 50.000000000 109.500046929 HO OH CT6 55.000000000 108.500046500 O C N 80.000000000 122.900052672 C N CT2 50.000000000 121.900052243 CT1 C O 80.000000000 120.400051601 CT1 C N 70.000000000 116.600049972 C N CT4 50.000000000 121.900052243 CT3 CT2 C 63.000000000 111.100047615 CT2 C O 80.000000000 120.400051601 CT2 C N 70.000000000 116.600049972 N CT2 CT3 80.000000000 109.700047015 N CT2 C 63.000000000 110.100047186 C N CT5 50.000000000 121.900052243 CT4 C O 80.000000000 120.400051601 CT4 C N 70.000000000 116.600049972 N CT4 C 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 ! O C N H 2.000000000 1 0.000000000 O C N H 2.500000000 2 180.000077144 C N CT2 H11 0.000000000 2 0.000000000 HC1 CT1 C O 0.800000000 1 0.000000000 HC1 CT1 C O 0.080000000 3 180.000077144 HC1 CT1 C N 0.000000000 2 0.000000000 HC1 CT1 C O 0.000000000 2 0.000000000 CT1 C N H 2.500000000 2 180.000077144 C N CT4 H12 0.000000000 2 0.000000000 HC2 CT3 CT2 C 0.155555556 3 0.000000000 H11 CT2 CT3 HC2 0.155555556 3 0.000000000 H11 CT2 C O 0.800000000 1 0.000000000 H11 CT2 C O 0.080000000 3 180.000077144 H11 CT2 C N 0.000000000 2 0.000000000 CT2 C N H 2.500000000 2 180.000077144 H N CT2 H11 0.000000000 2 0.000000000 H N CT2 CT3 0.000000000 2 0.000000000 H N CT2 C 0.000000000 2 0.000000000 N CT2 CT3 HC2 0.155555556 3 0.000000000 C N CT5 H13 0.000000000 2 0.000000000 H12 CT4 C O 0.800000000 1 0.000000000 H12 CT4 C O 0.080000000 3 180.000077144 H12 CT4 C N 0.000000000 2 0.000000000 CT4 C N H 2.500000000 2 180.000077144 H N CT4 H12 0.000000000 2 0.000000000 H N CT4 C 0.000000000 2 0.000000000 H N CT5 H13 0.000000000 2 0.000000000 HO OH CT6 H14 0.166666667 3 0.000000000 O C N CT2 2.500000000 2 180.000077144 C N CT2 CT3 0.530000000 1 0.000000000 C N CT2 CT3 0.150000000 3 180.000077144 C N CT2 CT3 0.500000000 4 180.000077144 C N CT2 C 0.800000000 1 0.000000000 C N CT2 C 0.850000000 2 180.000077144 CT1 C N CT2 2.500000000 2 180.000077144 O C N CT4 2.500000000 2 180.000077144 C N CT4 C 0.800000000 1 0.000000000 C N CT4 C 0.850000000 2 180.000077144 CT3 CT2 C O 0.000000000 2 0.000000000 CT3 CT2 C N 0.070000000 2 0.000000000 CT3 CT2 C N 0.100000000 4 0.000000000 CT2 C N CT4 2.500000000 2 180.000077144 N CT2 C O 0.000000000 2 0.000000000 N CT2 C N 1.700000000 1 180.000077144 N CT2 C N 2.000000000 2 180.000077144 O C N CT5 2.500000000 2 180.000077144 CT4 C N CT5 2.500000000 2 180.000077144 N CT4 C O 0.000000000 2 0.000000000 N CT4 C N 1.700000000 1 180.000077144 N CT4 C N 2.000000000 2 180.000077144 C CT2 N H 1.100000000 2 180.000077144 C CT4 N H 1.100000000 2 180.000077144 C CT5 N H 1.100000000 2 180.000077144 CT1 N C O 10.500000000 2 180.000077144 CT2 N C O 10.500000000 2 180.000077144 CT4 N C O 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 C 0.000000000 0.086000000 1.908000000 O 0.000000000 0.210000000 1.661200000 N 0.000000000 0.170000000 1.824000000 H 0.000000000 0.015700000 0.600000000 CT2 0.000000000 0.109400000 1.908000000 H11 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 H12 0.000000000 0.015700000 1.386999999 CT5 0.000000000 0.109400000 1.908000000 H13 0.000000000 0.015700000 1.386999999 H14 0.000000000 0.015700000 1.386999999 CT6 0.000000000 0.109400000 1.908000000 OH 0.000000000 0.210400000 1.721000000 HO 0.000000000 0.000000000 0.000000000 END ! ! This Section can be cutted & pasted into the Fist input file.. ! CHARGES HC1 0.143700000 CT1 -0.518800000 C 0.673099998 O -0.585399999 N -0.493700000 H 0.301800000 CT2 0.044800000 H11 0.022800000 CT3 -0.090900000 HC2 0.042500000 CT4 -0.033200000 H12 0.068700000 CT5 -0.007600000 H13 0.066500000 H14 0.037200000 CT6 0.116600000 OH -0.649699999 HO 0.421500000 END CHARGES