*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< *>>>>>>> Generated on :: 20060905 171526.417 +0200 by :: teo <<<<<<< *>>>>>>> pcihpc07 <<<<<<< *>>>>>>> Leap Title :: NGLY <<<<<<< *>>>>>>> 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 HP 340.000000000 1.090000000 N3 H11 434.000000000 1.010000000 CT2 H12 340.000000000 1.090000000 N H2 434.000000000 1.010000000 C1 O 570.000000000 1.229000000 C1 N 490.000000000 1.335000000 CT1 C1 317.000000000 1.522000000 N3 CT1 367.000000000 1.471000000 C2 O2 656.000000000 1.250000000 CT2 C2 317.000000000 1.522000000 N CT2 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 H2 50.000000000 120.000051429 HP CT1 C1 50.000000000 109.500046929 HP CT1 HP 35.000000000 109.500046929 H11 N3 CT1 50.000000000 109.500046929 H11 N3 H11 35.000000000 109.500046929 N3 CT1 HP 50.000000000 109.500046929 H12 CT2 C2 50.000000000 109.500046929 H12 CT2 H12 35.000000000 109.500046929 H2 N CT2 50.000000000 118.040050474 N CT2 H12 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 N3 CT1 C1 80.000000000 111.200047658 O2 C2 O2 80.000000000 126.000054001 CT2 C2 O2 70.000000000 117.000050143 N 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 ! O C1 N H2 2.000000000 1 0.000000000 O C1 N H2 2.500000000 2 180.000077144 C1 N CT2 H12 0.000000000 2 0.000000000 HP CT1 C1 O 0.000000000 2 0.000000000 HP CT1 C1 N 0.000000000 2 0.000000000 CT1 C1 N H2 2.500000000 2 180.000077144 H11 N3 CT1 HP 0.155555556 3 0.000000000 H11 N3 CT1 C1 0.155555556 3 0.000000000 H12 CT2 C2 O2 0.000000000 2 0.000000000 H2 N CT2 H12 0.000000000 2 0.000000000 H2 N CT2 C2 0.000000000 2 0.000000000 O C1 N CT2 2.500000000 2 180.000077144 C1 N CT2 C2 0.800000000 1 0.000000000 C1 N CT2 C2 0.850000000 2 180.000077144 CT1 C1 N CT2 2.500000000 2 180.000077144 N3 CT1 C1 O 0.000000000 2 0.000000000 N3 CT1 C1 N 0.000000000 2 0.000000000 N CT2 C2 O2 0.000000000 2 0.000000000 C1 CT2 N H2 1.100000000 2 180.000077144 CT1 N C1 O 10.500000000 2 180.000077144 CT2 O2 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 ! N3 0.000000000 0.170000000 1.824000000 H11 0.000000000 0.015700000 0.600000000 CT1 0.000000000 0.109400000 1.908000000 HP 0.000000000 0.015700000 1.099999999 C1 0.000000000 0.086000000 1.908000000 O 0.000000000 0.210000000 1.661200000 N 0.000000000 0.170000000 1.824000000 H2 0.000000000 0.015700000 0.600000000 CT2 0.000000000 0.109400000 1.908000000 H12 0.000000000 0.015700000 1.386999999 C2 0.000000000 0.086000000 1.908000000 O2 0.000000000 0.210000000 1.661200000 END ! ! This Section can be cutted & pasted into the Fist input file.. ! CHARGES N3 0.190200000 H11 0.205600000 CT1 -0.076600000 HP 0.083900000 C1 0.683699999 O -0.581900002 N -0.442000000 H2 0.295200000 CT2 -0.150900000 H12 0.103500000 C2 0.577099998 O2 -0.743200002 END CHARGES