*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< *>>>>>>> Generated on :: 20061124 000018.027 +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 CA2 HA1 367.000000000 1.080000000 CA3 HA2 367.000000000 1.080000000 CA4 HA3 367.000000000 1.080000000 CT5 HC3 340.000000000 1.090000000 CT4 H12 340.000000000 1.090000000 CT6 H13 340.000000000 1.090000000 HW OW 553.000000000 0.957200000 HW HW 553.000000000 1.513600000 C1 O 570.000000000 1.229000000 C1 N 490.000000000 1.335000000 CT1 C1 317.000000000 1.522000000 C2 O 570.000000000 1.229000000 C2 N 490.000000000 1.335000000 CT2 CT3 310.000000000 1.526000000 CT2 C2 317.000000000 1.522000000 N CT2 337.000000000 1.449000000 CA3 CA2 469.000000000 1.400000000 CA4 CA3 469.000000000 1.400000000 CA1 CA2 469.000000000 1.400000000 CT5 CA1 317.000000000 1.510000000 CT4 CT5 310.000000000 1.526000000 CT4 C2 317.000000000 1.522000000 N CT4 337.000000000 1.449000000 N CT6 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 N H 30.000000000 120.000051429 HC1 CT1 C1 50.000000000 109.500046929 HC1 CT1 HC1 35.000000000 109.500046929 C2 N H 30.000000000 120.000051429 HC2 CT3 HC2 35.000000000 109.500046929 H11 CT2 CT3 50.000000000 109.500046929 H11 CT2 C2 50.000000000 109.500046929 CT2 CT3 HC2 50.000000000 109.500046929 H N CT2 30.000000000 118.040050474 N CT2 H11 50.000000000 109.500046929 HA2 CA3 CA2 35.000000000 120.000051429 CA3 CA2 HA1 35.000000000 120.000051429 HA3 CA4 CA3 35.000000000 120.000051429 CA4 CA3 HA2 35.000000000 120.000051429 CA1 CA2 HA1 35.000000000 120.000051429 HC3 CT5 CA1 50.000000000 109.500046929 HC3 CT5 HC3 35.000000000 109.500046929 H12 CT4 CT5 50.000000000 109.500046929 H12 CT4 C2 50.000000000 109.500046929 CT4 CT5 HC3 50.000000000 109.500046929 H N CT4 30.000000000 118.040050474 N CT4 H12 50.000000000 109.500046929 H13 CT6 H13 35.000000000 109.500046929 H N CT6 30.000000000 118.040050474 N CT6 H13 50.000000000 109.500046929 O C1 N 80.000000000 122.900052672 C1 N CT2 50.000000000 121.900052243 CT1 C1 O 80.000000000 120.400051601 CT1 C1 N 70.000000000 116.600049972 O C2 N 80.000000000 122.900052672 C2 N CT4 50.000000000 121.900052243 CT3 CT2 C2 63.000000000 111.100047615 CT2 C2 O 80.000000000 120.400051601 CT2 C2 N 70.000000000 116.600049972 N CT2 CT3 80.000000000 109.700047015 N CT2 C2 63.000000000 110.100047186 C2 N CT2 50.000000000 121.900052243 CA4 CA3 CA2 63.000000000 120.000051429 CA3 CA4 CA3 63.000000000 120.000051429 CA2 CA1 CA2 63.000000000 120.000051429 CA1 CA2 CA3 63.000000000 120.000051429 CT5 CT4 C2 63.000000000 111.100047615 CT5 CA1 CA2 70.000000000 120.000051429 CT4 CT5 CA1 63.000000000 114.000048858 CT4 C2 O 80.000000000 120.400051601 CT4 C2 N 70.000000000 116.600049972 N CT4 CT5 80.000000000 109.700047015 N CT4 C2 63.000000000 110.100047186 C2 N CT6 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 ! O C1 N H 2.000000000 1 0.000000000 O C1 N H 2.500000000 2 180.000077144 C1 N CT2 H11 0.000000000 2 0.000000000 HC1 CT1 C1 O 0.000000000 2 0.000000000 HC1 CT1 C1 N 0.000000000 2 0.000000000 CT1 C1 N H 2.500000000 2 180.000077144 O C2 N H 2.000000000 1 0.000000000 O C2 N H 2.500000000 2 180.000077144 C2 N CT4 H12 0.000000000 2 0.000000000 HC2 CT3 CT2 C2 0.155555556 3 0.000000000 H11 CT2 CT3 HC2 0.155555556 3 0.000000000 H11 CT2 C2 O 0.000000000 2 0.000000000 H11 CT2 C2 N 0.000000000 2 0.000000000 CT2 C2 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 C2 0.000000000 2 0.000000000 N CT2 CT3 HC2 0.155555556 3 0.000000000 C2 N CT2 H11 0.000000000 2 0.000000000 HA2 CA3 CA2 HA1 3.625000000 2 180.000077144 HA3 CA4 CA3 HA2 3.625000000 2 180.000077144 HA3 CA4 CA3 CA2 3.625000000 2 180.000077144 CA4 CA3 CA2 HA1 3.625000000 2 180.000077144 HA2 CA3 CA4 CA3 3.625000000 2 180.000077144 HA1 CA2 CA1 CA2 3.625000000 2 180.000077144 CA1 CA2 CA3 HA2 3.625000000 2 180.000077144 HC3 CT5 CT4 C2 0.155555556 3 0.000000000 HC3 CT5 CA1 CA2 0.000000000 2 0.000000000 CT5 CA1 CA2 HA1 3.625000000 2 180.000077144 H12 CT4 CT5 HC3 0.155555556 3 0.000000000 H12 CT4 CT5 CA1 0.155555556 3 0.000000000 H12 CT4 C2 O 0.000000000 2 0.000000000 H12 CT4 C2 N 0.000000000 2 0.000000000 CT4 C2 N H 2.500000000 2 180.000077144 H N CT4 H12 0.000000000 2 0.000000000 H N CT4 CT5 0.000000000 2 0.000000000 H N CT4 C2 0.000000000 2 0.000000000 N CT4 CT5 HC3 0.155555556 3 0.000000000 C2 N CT6 H13 0.000000000 2 0.000000000 H N CT6 H13 0.000000000 2 0.000000000 O C1 N CT2 2.500000000 2 180.000077144 C1 N CT2 CT3 0.530000000 1 0.000000000 C1 N CT2 CT3 0.150000000 3 180.000077144 C1 N CT2 CT3 0.500000000 4 180.000077144 C1 N CT2 C2 0.200000000 2 180.000077144 CT1 C1 N CT2 2.500000000 2 180.000077144 O C2 N CT4 2.500000000 2 180.000077144 C2 N CT4 CT5 0.530000000 1 0.000000000 C2 N CT4 CT5 0.150000000 3 180.000077144 C2 N CT4 CT5 0.500000000 4 180.000077144 C2 N CT4 C2 0.200000000 2 180.000077144 CT3 CT2 C2 O 0.000000000 2 0.000000000 CT3 CT2 C2 N 0.070000000 2 0.000000000 CT3 CT2 C2 N 0.100000000 4 0.000000000 CT2 C2 N CT4 2.500000000 2 180.000077144 N CT2 C2 O 0.000000000 2 0.000000000 N CT2 C2 N 0.750000000 1 180.000077144 N CT2 C2 N 1.350000000 2 180.000077144 N CT2 C2 N 0.400000000 4 180.000077144 O C2 N CT2 2.500000000 2 180.000077144 C2 N CT2 CT3 0.530000000 1 0.000000000 C2 N CT2 CT3 0.150000000 3 180.000077144 C2 N CT2 CT3 0.500000000 4 180.000077144 C2 N CT2 C2 0.200000000 2 180.000077144 CA3 CA2 CA1 CA2 3.625000000 2 180.000077144 CA3 CA4 CA3 CA2 3.625000000 2 180.000077144 CA1 CT5 CT4 C2 0.155555556 3 0.000000000 CA1 CA2 CA3 CA4 3.625000000 2 180.000077144 CT5 CT4 C2 O 0.000000000 2 0.000000000 CT5 CT4 C2 N 0.070000000 2 0.000000000 CT5 CT4 C2 N 0.100000000 4 0.000000000 CT5 CA1 CA2 CA3 3.625000000 2 180.000077144 CT4 CT5 CA1 CA2 0.000000000 2 0.000000000 CT4 C2 N CT2 2.500000000 2 180.000077144 N CT4 CT5 CA1 0.155555556 3 0.000000000 N CT4 C2 O 0.000000000 2 0.000000000 N CT4 C2 N 0.750000000 1 180.000077144 N CT4 C2 N 1.350000000 2 180.000077144 N CT4 C2 N 0.400000000 4 180.000077144 O C2 N CT6 2.500000000 2 180.000077144 CT2 C2 N CT6 2.500000000 2 180.000077144 C1 CT2 N H 1.000000000 2 180.000077144 CA1 CA3 CA2 HA1 1.100000000 2 180.000077144 CA4 CA2 CA3 HA2 1.100000000 2 180.000077144 CA3 CA3 CA4 HA3 1.100000000 2 180.000077144 CA2 CA4 CA3 HA2 1.100000000 2 180.000077144 C2 CT4 N H 1.000000000 2 180.000077144 C2 CT2 N H 1.000000000 2 180.000077144 C2 CT6 N H 1.000000000 2 180.000077144 CT1 N C1 O 10.500000000 2 180.000077144 CT2 N C2 O 10.500000000 2 180.000077144 CT4 N C2 O 10.500000000 2 180.000077144 CA2 CA2 CA1 CT5 1.100000000 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 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 C2 0.000000000 0.086000000 1.908000000 CT4 0.000000000 0.109400000 1.908000000 H12 0.000000000 0.015700000 1.386999999 CT5 0.000000000 0.109400000 1.908000000 HC3 0.000000000 0.015700000 1.487000000 CA1 0.000000000 0.086000000 1.908000000 CA2 0.000000000 0.086000000 1.908000000 HA1 0.000000000 0.015000000 1.459000000 CA3 0.000000000 0.086000000 1.908000000 HA2 0.000000000 0.015000000 1.459000000 CA4 0.000000000 0.086000000 1.908000000 HA3 0.000000000 0.015000000 1.459000000 CT6 0.000000000 0.109400000 1.908000000 H13 0.000000000 0.015700000 1.386999999 OW 0.000000000 0.152000000 1.768300000 HW 0.000000000 0.000000000 0.000000000 END ! ! This Section can be cutted & pasted into the Fist input file.. ! CHARGES HC1 0.112300000 CT1 -0.366200000 C1 0.597200002 O -0.567900002 N -0.415700000 H 0.271900000 CT2 0.033700000 H11 0.082300000 CT3 -0.182500000 HC2 0.060300000 C2 0.597300001 CT4 -0.002400000 H12 0.097800000 CT5 -0.034300000 HC3 0.029500000 CA1 0.011800000 CA2 -0.125600000 HA1 0.133000000 CA3 -0.170400000 HA2 0.143000000 CA4 -0.107200000 HA3 0.129700000 CT6 -0.149000000 H13 0.097600000 OW -0.834000000 HW 0.417000000 END CHARGES