*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< *>>>>>>> Generated on :: 20080207 132814.562 +0100 by :: fschiff <<<<<<< *>>>>>>> pcihopt1 <<<<<<< *>>>>>>> Leap Title :: MOL <<<<<<< *>>>>>>> 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 ! oh ho 369.600000000 0.974000000 ca2 ha1 344.300000000 1.087000000 ca3 ha2 344.300000000 1.087000000 ca4 h4 342.900000000 1.088000000 o c 648.000000000 1.214000000 c oh 466.400000000 1.306000000 c ca1 349.700000000 1.487000000 ca1 ca2 478.400000000 1.387000000 ca1 ca3 478.400000000 1.387000000 ca2 ca5 478.400000000 1.387000000 ca3 ca4 478.400000000 1.387000000 ca4 nb 483.100000000 1.342000000 ca4 nt 483.100000000 1.342000000 nb ca5 483.100000000 1.342000000 nt ca5 483.100000000 1.342000000 ca5 ca5 478.400000000 1.387000000 n2 c1 769.800000000 1.210000000 c1 s2 410.000000000 1.595000000 nt ru 293.0654 1.964 nb ru 293.0654 1.964 n2 ru 293.0654 1.964 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 oh ho 51.200000000 107.370045959 ca1 ca2 ha1 48.500000000 120.010051261 ca1 ca3 ha2 48.500000000 120.010051261 ha1 ca2 ca5 48.500000000 120.010051261 ca3 ca4 h4 48.200000000 121.090052068 ha2 ca3 ca4 48.500000000 120.010051261 h4 ca4 nb 51.800000000 115.940049574 h4 ca4 nt 51.800000000 115.940049574 o c oh 77.400000000 122.880052434 o c ca1 68.700000000 123.440052789 c ca1 ca2 64.600000000 120.140051374 c ca1 ca3 64.600000000 120.140051374 oh c ca1 69.500000000 115.460049598 ca1 ca2 ca5 67.200000000 119.970051359 ca1 ca3 ca4 67.200000000 119.970051359 ca2 ca1 ca3 67.200000000 119.970051359 ca2 ca5 nb 69.200000000 122.630052614 ca2 ca5 nt 69.200000000 122.630052614 ca2 ca5 ca5 67.200000000 119.970051359 ca3 ca4 nb 69.200000000 122.630052614 ca3 ca4 nt 69.200000000 122.630052614 ca4 nb ca5 68.600000000 115.860049769 ca4 nt ca5 68.600000000 115.860049769 nb ca5 ca5 69.200000000 122.630052614 nt ca5 ca5 69.200000000 122.630052614 n2 c1 s2 42.00000000 180.050074880 nb ru nt 41.238 91.0907 nb ru n2 41.238 91.0907 n2 ru n2 41.238 91.0907 nt ru nt 41.238 91.0907 nb ru nb 12.8639 180.000 nt ru n2 12.8639 180.000 ca4 nt ru 16.4146 123.504 ca5 nt ru 16.4146 123.504 ca4 nb ru 16.4146 123.504 ca5 nb ru 16.4146 123.504 c1 n2 ru 16.4146 180.504 DIHEDRALS ! !V(dihedral) = Kchi(1 + cos(n(chi) - delta)) ! !Kchi: kcal/mole !n: multiplicity !delta: degrees ! !atom types Kchi n delta ! o c oh ho 1.900000000 1 0.000000000 o c oh ho 2.300000000 2 180.000077144 c ca1 ca2 ha1 3.625000000 2 180.000077144 c ca1 ca3 ha2 3.625000000 2 180.000077144 ho oh c ca1 2.300000000 2 180.000077144 ca1 ca3 ca4 h4 3.625000000 2 180.000077144 ca2 ca1 ca3 ha2 3.625000000 2 180.000077144 ha1 ca2 ca1 ca3 3.625000000 2 180.000077144 ha1 ca2 ca5 nb 3.625000000 2 180.000077144 ha1 ca2 ca5 nt 3.625000000 2 180.000077144 ha1 ca2 ca5 ca5 3.625000000 2 180.000077144 ha2 ca3 ca4 h4 3.625000000 2 180.000077144 ha2 ca3 ca4 nb 3.625000000 2 180.000077144 ha2 ca3 ca4 nt 3.625000000 2 180.000077144 h4 ca4 nb ca5 4.800000000 2 180.000077144 h4 ca4 nt ca5 4.800000000 2 180.000077144 o c ca1 ca2 3.625000000 2 180.000077144 o c ca1 ca3 3.625000000 2 180.000077144 c ca1 ca2 ca5 3.625000000 2 180.000077144 c ca1 ca3 ca4 3.625000000 2 180.000077144 oh c ca1 ca2 3.625000000 2 180.000077144 oh c ca1 ca3 3.625000000 2 180.000077144 ca1 ca2 ca5 nb 3.625000000 2 180.000077144 ca1 ca2 ca5 nt 3.625000000 2 180.000077144 ca1 ca2 ca5 ca5 3.625000000 2 180.000077144 ca1 ca3 ca4 nb 3.625000000 2 180.000077144 ca1 ca3 ca4 nt 3.625000000 2 180.000077144 ca2 ca1 ca3 ca4 3.625000000 2 180.000077144 ca2 ca5 nb ca4 4.800000000 2 180.000077144 ca2 ca5 nt ca4 4.800000000 2 180.000077144 ca2 ca5 ca5 ca2 3.625000000 2 180.000077144 ca2 ca5 ca5 nb 3.625000000 2 180.000077144 ca2 ca5 ca5 nt 3.625000000 2 180.000077144 ca3 ca1 ca2 ca5 3.625000000 2 180.000077144 ca3 ca4 nb ca5 4.800000000 2 180.000077144 ca3 ca4 nt ca5 4.800000000 2 180.000077144 ca4 nb ca5 ca5 4.800000000 2 180.000077144 ca4 nt ca5 ca5 4.800000000 2 180.000077144 nb ca5 ca5 nb 3.625000000 2 180.000077144 nb ca5 ca5 nt 3.625000000 2 180.000077144 o c ca1 oh 10.500000000 2 180.000077144 ca1 oh c o 10.500000000 2 180.000077144 nb ru nb ca5 0.2818 2 180.000077144 nt ru nb ca5 0.2818 2 180.000077144 nt ru nt ca5 0.2818 2 180.000077144 nb ru nb ca4 0.2818 2 180.000077144 nt ru nt ca4 0.2818 2 180.000077144 nt ru nb ca4 0.2818 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 ! o 0.000000000 0.210000000 1.661200000 c 0.000000000 0.086000000 1.908000000 oh 0.000000000 0.210400000 1.721000000 ho 0.000000000 0.000000000 0.000000000 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 h4 0.000000000 0.015000000 1.409000000 nb 0.000000000 0.170000000 1.524000000 nt 0.000000000 0.170000000 1.524000000 ca5 0.000000000 0.086000000 1.908000000 n2 0.000000000 0.170000000 1.524000000 c1 0.000000000 0.086000000 1.908000000 s2 0.000000000 0.250000000 2.000000000 ru 0.000000000 0.438000000 1.840000000 END ! ! This Section can be cutted & pasted into the Fist input file.. ! CHARGES o -0.536000000 c 0.622000000 oh -0.595000000 ho 0.446000000 ca1 0.220000000 ca2 -0.427000000 ha1 0.185000000 ca3 -0.312000000 ha2 0.157000000 ca4 0.268000000 h4 0.086000000 nb -0.529000000 nt -0.529000000 ca5 0.415000000 n2 -0.722000000 c1 0.417000000 s2 -0.6950000000 ru 2.000000000 END CHARGES