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*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20060602 210908.077 +0200 by :: teo <<<<<<<
*>>>>>>> pcihpc07 <<<<<<<
*>>>>>>> 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
!
C CT 317.000000000 1.522000000
N H 434.000000000 1.010000000
C O 570.000000000 1.229000000
C N 490.000000000 1.335000000
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
O C CT 80.000000000 120.400051601
CT C N 70.000000000 116.600049972
H N H 35.000000000 120.000051429
O C N 80.000000000 122.900052672
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
CT C N H 2.500000000 2 180.000077144
O C N CT 10.500000000 2 180.000077144
C H N H 1.000000000 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
!
C 0.000000000 0.086000000 1.908000000
O 0.000000000 0.210000000 1.661200000
CT 0.000000000 0.109400000 1.908000000
N 0.000000000 0.170000000 1.824000000
H 0.000000000 0.015700000 0.600000000
END
!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
C 1.000000000
O -1.000000000
CT 1.000000000
N -3.000000000
H 1.000000000
END CHARGES
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