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|
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20060524 214647.502 +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
!
c31 hc1 337.300000000 1.092000000
c32 hc2 337.300000000 1.092000000
c33 hc3 337.300000000 1.092000000
o c 648.000000000 1.214000000
c c31 328.300000000 1.508000000
c31 c32 303.100000000 1.535000000
c32 c33 303.100000000 1.535000000
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 c31 hc1 47.200000000 109.680046777
c31 c32 hc2 46.400000000 110.050047451
hc1 c31 hc1 39.400000000 108.350046723
hc1 c31 c32 46.400000000 110.050047451
c32 c33 hc3 46.400000000 110.050047451
hc2 c32 hc2 39.400000000 108.350046723
hc2 c32 c33 46.400000000 110.050047451
hc3 c33 hc3 39.400000000 108.350046723
o c c31 68.000000000 123.110052590
c c31 c32 63.800000000 110.530047428
c31 c c31 62.800000000 116.050050023
c31 c32 c33 63.200000000 110.630047471
c32 c33 c32 63.200000000 110.630047471
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
!
o c c31 hc1 0.800000000 1 0.000000000
o c c31 hc1 0.080000000 3 180.000077144
o c c31 hc1 0.000000000 2 180.000077144
c c31 c32 hc2 0.155555556 3 0.000000000
c31 c c31 hc1 0.000000000 2 180.000077144
c31 c32 c33 hc3 0.160000000 3 0.000000000
hc1 c31 c32 hc2 0.150000000 3 0.000000000
hc1 c31 c32 c33 0.160000000 3 0.000000000
c32 c33 c32 hc2 0.160000000 3 0.000000000
hc2 c32 c33 hc3 0.150000000 3 0.000000000
o c c31 c32 0.000000000 2 180.000077144
c c31 c32 c33 0.155555556 3 0.000000000
c31 c c31 c32 0.000000000 2 180.000077144
c31 c32 c33 c32 0.200000000 1 180.000077144
c31 c32 c33 c32 0.250000000 2 180.000077144
c31 c32 c33 c32 0.180000000 3 0.000000000
o c c31 c31 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
!
o 0.000000000 0.210000000 1.661200000
c 0.000000000 0.086000000 1.908000000
c31 0.000000000 0.109400000 1.908000000
hc1 0.000000000 0.015700000 1.487000000
c32 0.000000000 0.109400000 1.908000000
hc2 0.000000000 0.015700000 1.487000000
c33 0.000000000 0.109400000 1.908000000
hc3 0.000000000 0.015700000 1.487000000
END
!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
o -0.541370000
c 0.458570000
c31 0.005880000
hc1 0.010000000
c32 0.012980000
hc2 0.004150000
c33 -0.005170000
hc3 -0.003170000
END CHARGES
|
