mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-26 13:15:21 -04:00
108 lines
3.1 KiB
Text
108 lines
3.1 KiB
Text
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
|
|
*>>>>>>> Generated on :: 20060524 153444.174 +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
|
|
!
|
|
c2 ha1 344.300000000 1.087000000
|
|
c3 hc 337.300000000 1.092000000
|
|
ce ha2 341.500000000 1.089000000
|
|
c2 c3 328.300000000 1.508000000
|
|
c2 ce 560.500000000 1.339000000
|
|
ce ce 390.500000000 1.451000000
|
|
|
|
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
|
|
!
|
|
c2 c3 hc 47.000000000 110.490047525
|
|
c2 ce ha2 49.600000000 121.100051901
|
|
ha1 c2 c3 45.700000000 117.300050272
|
|
ha1 c2 ce 49.600000000 121.190052111
|
|
hc c3 hc 39.400000000 108.350046723
|
|
ce ce ha2 47.500000000 115.900049672
|
|
c2 c3 c2 64.600000000 109.710046847
|
|
c2 ce ce 65.700000000 123.080052520
|
|
c3 c2 ce 65.700000000 117.400050315
|
|
|
|
DIHEDRALS
|
|
!
|
|
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
|
|
!
|
|
!Kchi: kcal/mole
|
|
!n: multiplicity
|
|
!delta: degrees
|
|
!
|
|
!atom types Kchi n delta
|
|
!
|
|
c2 c3 c2 ha1 0.000000000 2 0.000000000
|
|
c2 ce ce ha2 1.000000000 2 180.000077144
|
|
ha1 c2 c3 hc 0.000000000 2 0.000000000
|
|
ha1 c2 ce ce 6.650000000 2 180.000077144
|
|
ha1 c2 ce ha2 6.650000000 2 180.000077144
|
|
c3 c2 ce ha2 6.650000000 2 180.000077144
|
|
ce c2 c3 hc 0.000000000 2 0.000000000
|
|
ha2 ce ce ha2 1.000000000 2 180.000077144
|
|
c2 c3 c2 ce 0.000000000 2 0.000000000
|
|
c2 ce ce c2 1.000000000 2 180.000077144
|
|
c3 c2 ce ce 6.650000000 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
|
|
!
|
|
c2 0.000000000 0.086000000 1.908000000
|
|
ha1 0.000000000 0.015000000 1.459000000
|
|
c3 0.000000000 0.109400000 1.908000000
|
|
hc 0.000000000 0.015700000 1.487000000
|
|
ce 0.000000000 0.086000000 1.908000000
|
|
ha2 0.000000000 0.015000000 1.459000000
|
|
|
|
END
|
|
|
|
!
|
|
! This Section can be cutted & pasted into the Fist input file..
|
|
!
|
|
CHARGES
|
|
c2 -0.238180000
|
|
ha1 0.132210000
|
|
c3 0.088690000
|
|
hc 0.051510000
|
|
ce -0.129140000
|
|
ha2 0.139260000
|
|
END CHARGES
|