*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< *>>>>>>> Generated on :: 20060510 171610.101 +0200 by :: teo <<<<<<< *>>>>>>> pcihopt1 <<<<<<< *>>>>>>> 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 CT3 H13 340.000000000 1.090000000 CT2 H12 340.000000000 1.090000000 N1 H11 434.000000000 1.010000000 CT4 H01 340.000000000 1.090000000 N2 H2 434.000000000 1.010000000 CT5 H02 340.000000000 1.090000000 N3 H3 434.000000000 1.010000000 CT6 H14 340.000000000 1.090000000 N4 H4 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 S S 166.000000000 2.038000000 CT3 S 227.000000000 1.810000000 CT2 CT3 310.000000000 1.526000000 CT2 C2 317.000000000 1.522000000 N1 CT2 337.000000000 1.449000000 C3 O3 570.000000000 1.229000000 C3 N3 490.000000000 1.335000000 CT4 C3 317.000000000 1.522000000 N2 CT4 337.000000000 1.449000000 C4 O4 570.000000000 1.229000000 C4 N3 490.000000000 1.335000000 CT5 C4 317.000000000 1.522000000 N3 CT5 337.000000000 1.449000000 C4 N1 490.000000000 1.335000000 C2 N4 490.000000000 1.335000000 N4 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 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 H13 CT3 S 50.000000000 109.500046929 H13 CT3 H13 35.000000000 109.500046929 H12 CT2 CT3 50.000000000 109.500046929 H12 CT2 C2 50.000000000 109.500046929 CT2 CT3 H13 50.000000000 109.500046929 H11 N1 CT2 50.000000000 118.040050474 N1 CT2 H12 50.000000000 109.500046929 C3 N3 H3 50.000000000 120.000051429 H01 CT4 C3 50.000000000 109.500046929 H01 CT4 H01 35.000000000 109.500046929 H2 N2 CT4 50.000000000 118.040050474 N2 CT4 H01 50.000000000 109.500046929 C4 N3 H3 50.000000000 120.000051429 H02 CT5 C4 50.000000000 109.500046929 H02 CT5 H02 35.000000000 109.500046929 H3 N3 CT5 50.000000000 118.040050474 N3 CT5 H02 50.000000000 109.500046929 C4 N1 H11 50.000000000 120.000051429 C2 N4 H4 50.000000000 120.000051429 H14 CT6 H14 35.000000000 109.500046929 H4 N4 CT6 50.000000000 118.040050474 N4 CT6 H14 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 CT4 50.000000000 121.900052243 S S CT3 68.000000000 103.700044443 CT3 CT2 C2 63.000000000 111.100047615 CT2 CT3 S 50.000000000 114.700049158 CT2 C2 O2 80.000000000 120.400051601 CT2 C2 N2 70.000000000 116.600049972 N1 CT2 CT3 80.000000000 109.700047015 N1 CT2 C2 63.000000000 110.100047186 O3 C3 N3 80.000000000 122.900052672 C3 N3 CT5 50.000000000 121.900052243 CT4 C3 O3 80.000000000 120.400051601 CT4 C3 N3 70.000000000 116.600049972 N2 CT4 C3 63.000000000 110.100047186 O4 C4 N3 80.000000000 122.900052672 C4 N3 CT5 50.000000000 121.900052243 CT5 C4 O4 80.000000000 120.400051601 CT5 C4 N3 70.000000000 116.600049972 N3 CT5 C4 63.000000000 110.100047186 O4 C4 N1 80.000000000 122.900052672 C4 N1 CT2 50.000000000 121.900052243 CT5 C4 N1 70.000000000 116.600049972 O2 C2 N4 80.000000000 122.900052672 C2 N4 CT6 50.000000000 121.900052243 CT2 C2 N4 70.000000000 116.600049972 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 C1 N1 CT2 H12 0.000000000 2 0.000000000 HC CT1 C1 O1 0.800000000 1 0.000000000 HC CT1 C1 N1 0.000000000 2 0.000000000 CT1 C1 N1 H11 2.500000000 2 180.000077144 O2 C2 N2 H2 2.000000000 1 0.000000000 C2 N2 CT4 H01 0.457500000 1 0.000000000 S S CT3 H13 0.333333333 3 0.000000000 H13 CT3 CT2 C2 0.155555556 3 0.000000000 H12 CT2 CT3 H13 0.155555556 3 0.000000000 H12 CT2 CT3 S 0.155555556 3 0.000000000 H12 CT2 C2 O2 0.800000000 1 0.000000000 H12 CT2 C2 N2 0.000000000 2 0.000000000 CT2 C2 N2 H2 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 C2 0.000000000 2 0.000000000 N1 CT2 CT3 H13 0.155555556 3 0.000000000 O3 C3 N3 H3 2.000000000 1 0.000000000 C3 N3 CT5 H02 0.457500000 1 0.000000000 H01 CT4 C3 O3 0.000000000 2 0.000000000 H01 CT4 C3 N3 1.060700000 1 180.000077144 CT4 C3 N3 H3 2.500000000 2 180.000077144 H2 N2 CT4 H01 0.000000000 2 0.000000000 H2 N2 CT4 C3 0.000000000 2 0.000000000 O4 C4 N3 H3 2.000000000 1 0.000000000 C4 N3 CT5 H02 0.457500000 1 0.000000000 H02 CT5 C4 O4 0.000000000 2 0.000000000 H02 CT5 C4 N3 1.060700000 1 180.000077144 CT5 C4 N3 H3 2.500000000 2 180.000077144 H3 N3 CT5 H02 0.000000000 2 0.000000000 H3 N3 CT5 C4 0.000000000 2 0.000000000 O4 C4 N1 H11 2.000000000 1 0.000000000 C4 N1 CT2 H12 0.000000000 2 0.000000000 H02 CT5 C4 N1 1.060700000 1 180.000077144 CT5 C4 N1 H11 2.500000000 2 180.000077144 O2 C2 N4 H4 2.000000000 1 0.000000000 C2 N4 CT6 H14 0.000000000 2 0.000000000 H12 CT2 C2 N4 0.000000000 2 0.000000000 CT2 C2 N4 H4 2.500000000 2 180.000077144 H4 N4 CT6 H14 0.000000000 2 0.000000000 O1 C1 N1 CT2 2.500000000 2 180.000077144 C1 N1 CT2 CT3 0.353700000 1 180.000077144 C1 N1 CT2 C2 1.015900000 1 0.000000000 CT1 C1 N1 CT2 2.500000000 2 180.000077144 O2 C2 N2 CT4 2.500000000 2 180.000077144 C2 N2 CT4 C3 1.015900000 1 0.000000000 S CT3 CT2 C2 0.155555556 3 0.000000000 S S CT3 CT2 0.333333333 3 0.000000000 CT3 CT2 C2 O2 0.000000000 2 0.000000000 CT3 CT2 C2 N2 0.778400000 1 180.000077144 CT3 S S CT3 3.500000000 2 0.000000000 CT2 C2 N2 CT4 2.500000000 2 180.000077144 N1 CT2 CT3 S 0.155555556 3 0.000000000 N1 CT2 C2 O2 0.000000000 2 0.000000000 N1 CT2 C2 N2 0.683900000 1 180.000077144 O3 C3 N3 CT5 2.500000000 2 180.000077144 C3 N3 CT5 C4 1.015900000 1 0.000000000 CT4 C3 N3 CT5 2.500000000 2 180.000077144 N2 CT4 C3 O3 0.000000000 2 0.000000000 N2 CT4 C3 N3 0.683900000 1 180.000077144 O4 C4 N3 CT5 2.500000000 2 180.000077144 C4 N3 CT5 C4 1.015900000 1 0.000000000 CT5 C4 N3 CT5 2.500000000 2 180.000077144 N3 CT5 C4 O4 0.000000000 2 0.000000000 N3 CT5 C4 N3 0.683900000 1 180.000077144 O4 C4 N1 CT2 2.500000000 2 180.000077144 C4 N1 CT2 CT3 0.353700000 1 180.000077144 C4 N1 CT2 C2 1.015900000 1 0.000000000 CT5 C4 N1 CT2 2.500000000 2 180.000077144 N3 CT5 C4 N1 0.683900000 1 180.000077144 O2 C2 N4 CT6 2.500000000 2 180.000077144 CT3 CT2 C2 N4 0.778400000 1 180.000077144 CT2 C2 N4 CT6 2.500000000 2 180.000077144 N1 CT2 C2 N4 0.683900000 1 180.000077144 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 H12 0.000000000 0.015700000 1.386999999 CT3 0.000000000 0.109400000 1.908000000 H13 0.000000000 0.015700000 1.386999999 S 0.000000000 0.250000000 2.000000000 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 CT4 0.000000000 0.109400000 1.908000000 H01 0.000000000 0.015700000 1.386999999 C3 0.000000000 0.086000000 1.908000000 O3 0.000000000 0.210000000 1.661200000 N3 0.000000000 0.170000000 1.824000000 H3 0.000000000 0.015700000 0.600000000 CT5 0.000000000 0.109400000 1.908000000 H02 0.000000000 0.015700000 1.386999999 C4 0.000000000 0.086000000 1.908000000 O4 0.000000000 0.210000000 1.661200000 N4 0.000000000 0.170000000 1.824000000 H4 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 HC 0.112300000 CT1 -0.366200000 C1 0.597200002 O1 -0.567900002 N1 -0.396200000 H11 0.295200000 CT2 -0.073500000 H12 0.140500000 CT3 -0.221400000 H13 0.146500000 S -0.095300000 C2 0.643000000 O2 -0.584900002 N2 -0.374300000 H2 0.254000000 CT4 -0.128800000 H01 0.088900000 C3 0.580600001 O3 -0.509200000 N3 -0.374282000 H3 0.253981000 CT5 -0.128844000 H02 0.088859000 C4 0.580583999 O4 -0.509157000 N4 -0.415700000 H4 0.271900000 CT6 -0.149000000 H14 0.097600000 END CHARGES