mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-25 20:45:19 -04:00
123 lines
3.8 KiB
Text
123 lines
3.8 KiB
Text
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
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*>>>>>>> Generated on :: 20060524 214647.502 +0200 by :: teo <<<<<<<
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*>>>>>>> pcihpc07 <<<<<<<
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*>>>>>>> Leap Title :: MOL <<<<<<<
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*>>>>>>> Send all comments related to the FFs conversion to <<<<<<<
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*>>>>>>> teodoro.laino@gmail.com <<<<<<<
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BONDS
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!
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!V(bond) = Kb(b - b0)**2
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!
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!Kb: kcal/mole/A**2
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!b0: A
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!
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!atom type Kb b0
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!
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c31 hc1 337.300000000 1.092000000
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c32 hc2 337.300000000 1.092000000
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c33 hc3 337.300000000 1.092000000
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o c 648.000000000 1.214000000
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c c31 328.300000000 1.508000000
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c31 c32 303.100000000 1.535000000
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c32 c33 303.100000000 1.535000000
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ANGLES
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!
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!V(angle) = Ktheta(Theta - Theta0)**2
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!
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!V(Urey-Bradley) = Kub(S - S0)**2
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!
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!Ktheta: kcal/mole/rad**2
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!Theta0: degrees
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!Kub: kcal/mole/A**2 (Urey-Bradley)
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!S0: A
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!
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!atom types Ktheta Theta0 Kub S0
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!
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c c31 hc1 47.200000000 109.680046777
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c31 c32 hc2 46.400000000 110.050047451
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hc1 c31 hc1 39.400000000 108.350046723
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hc1 c31 c32 46.400000000 110.050047451
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c32 c33 hc3 46.400000000 110.050047451
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hc2 c32 hc2 39.400000000 108.350046723
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hc2 c32 c33 46.400000000 110.050047451
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hc3 c33 hc3 39.400000000 108.350046723
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o c c31 68.000000000 123.110052590
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c c31 c32 63.800000000 110.530047428
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c31 c c31 62.800000000 116.050050023
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c31 c32 c33 63.200000000 110.630047471
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c32 c33 c32 63.200000000 110.630047471
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DIHEDRALS
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!
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!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
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!
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!Kchi: kcal/mole
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!n: multiplicity
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!delta: degrees
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!
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!atom types Kchi n delta
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!
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o c c31 hc1 0.800000000 1 0.000000000
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o c c31 hc1 0.080000000 3 180.000077144
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o c c31 hc1 0.000000000 2 180.000077144
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c c31 c32 hc2 0.155555556 3 0.000000000
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c31 c c31 hc1 0.000000000 2 180.000077144
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c31 c32 c33 hc3 0.160000000 3 0.000000000
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hc1 c31 c32 hc2 0.150000000 3 0.000000000
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hc1 c31 c32 c33 0.160000000 3 0.000000000
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c32 c33 c32 hc2 0.160000000 3 0.000000000
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hc2 c32 c33 hc3 0.150000000 3 0.000000000
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o c c31 c32 0.000000000 2 180.000077144
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c c31 c32 c33 0.155555556 3 0.000000000
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c31 c c31 c32 0.000000000 2 180.000077144
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c31 c32 c33 c32 0.200000000 1 180.000077144
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c31 c32 c33 c32 0.250000000 2 180.000077144
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c31 c32 c33 c32 0.180000000 3 0.000000000
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o c c31 c31 10.500000000 2 180.000077144
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IMPROPER
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!
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!V(improper) = Kpsi(psi - psi0)**2
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!
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!Kpsi: kcal/mole/rad**2
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!psi0: degrees
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!note that the second column of numbers (0) is ignored
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!
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!atom types Kpsi psi0
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!
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NONBONDED
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!
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!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
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!
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!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
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!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
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!
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!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
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!
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o 0.000000000 0.210000000 1.661200000
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c 0.000000000 0.086000000 1.908000000
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c31 0.000000000 0.109400000 1.908000000
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hc1 0.000000000 0.015700000 1.487000000
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c32 0.000000000 0.109400000 1.908000000
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hc2 0.000000000 0.015700000 1.487000000
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c33 0.000000000 0.109400000 1.908000000
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hc3 0.000000000 0.015700000 1.487000000
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END
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!
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! This Section can be cutted & pasted into the Fist input file..
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!
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CHARGES
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o -0.541370000
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c 0.458570000
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c31 0.005880000
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hc1 0.010000000
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c32 0.012980000
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hc2 0.004150000
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c33 -0.005170000
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hc3 -0.003170000
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END CHARGES
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