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*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20041205 232934.884 +0100 by :: teo <<<<<<<
*>>>>>>> Teddy <<<<<<<
*>>>>>>> Leap Title :: H2PO <<<<<<<
*>>>>>>> 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
!
HC CT 340.0 1.109
CT YC 400.0 1.458
YC YN 600.0 1.150
I1 I2 1254.62 1.164612527
I2 I3 1254.62 1.164612527
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
!
CT YC YN 80.0 180.0
HC CT YC 35.0 110.0
HC CT HC 35.0 109.5
I1 I2 I3 27.721 108.8
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
!
YN YC CT HC 0.0 1 0.0
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
!
YC 0.0 0.0860 1.908
YN 0.0 0.1700 1.824
CT 0.0 0.1094 1.908
HC 0.0 0.0220 1.487
I1 0.0 0.4184 2.583
I2 0.0 0.4184 2.583
I3 0.0 0.4184 2.583
END
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