mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-26 21:25:19 -04:00
648c489b9d
added a new choice for the selected vector (INVOLVED_ATOMS) which allows to look for the mode most localized on the selected atoms, removed preconditioner (it's useless) svn-origin-rev: 7078
212 lines
7.8 KiB
Text
212 lines
7.8 KiB
Text
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
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*>>>>>>> Generated on :: 20080207 132814.562 +0100 by :: fschiff <<<<<<<
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*>>>>>>> pcihopt1 <<<<<<<
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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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oh ho 369.600000000 0.974000000
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ca2 ha1 344.300000000 1.087000000
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ca3 ha2 344.300000000 1.087000000
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ca4 h4 342.900000000 1.088000000
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o c 648.000000000 1.214000000
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c oh 466.400000000 1.306000000
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c ca1 349.700000000 1.487000000
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ca1 ca2 478.400000000 1.387000000
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ca1 ca3 478.400000000 1.387000000
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ca2 ca5 478.400000000 1.387000000
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ca3 ca4 478.400000000 1.387000000
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ca4 nb 483.100000000 1.342000000
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ca4 nt 483.100000000 1.342000000
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nb ca5 483.100000000 1.342000000
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nt ca5 483.100000000 1.342000000
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ca5 ca5 478.400000000 1.387000000
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n2 c1 769.800000000 1.210000000
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c1 s2 410.000000000 1.595000000
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nt ru 293.0654 1.964
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nb ru 293.0654 1.964
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n2 ru 293.0654 1.964
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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 oh ho 51.200000000 107.370045959
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ca1 ca2 ha1 48.500000000 120.010051261
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ca1 ca3 ha2 48.500000000 120.010051261
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ha1 ca2 ca5 48.500000000 120.010051261
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ca3 ca4 h4 48.200000000 121.090052068
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ha2 ca3 ca4 48.500000000 120.010051261
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h4 ca4 nb 51.800000000 115.940049574
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h4 ca4 nt 51.800000000 115.940049574
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o c oh 77.400000000 122.880052434
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o c ca1 68.700000000 123.440052789
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c ca1 ca2 64.600000000 120.140051374
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c ca1 ca3 64.600000000 120.140051374
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oh c ca1 69.500000000 115.460049598
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ca1 ca2 ca5 67.200000000 119.970051359
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ca1 ca3 ca4 67.200000000 119.970051359
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ca2 ca1 ca3 67.200000000 119.970051359
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ca2 ca5 nb 69.200000000 122.630052614
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ca2 ca5 nt 69.200000000 122.630052614
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ca2 ca5 ca5 67.200000000 119.970051359
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ca3 ca4 nb 69.200000000 122.630052614
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ca3 ca4 nt 69.200000000 122.630052614
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ca4 nb ca5 68.600000000 115.860049769
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ca4 nt ca5 68.600000000 115.860049769
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nb ca5 ca5 69.200000000 122.630052614
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nt ca5 ca5 69.200000000 122.630052614
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n2 c1 s2 42.00000000 180.050074880
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nb ru nt 41.238 91.0907
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nb ru n2 41.238 91.0907
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n2 ru n2 41.238 91.0907
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nt ru nt 41.238 91.0907
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nb ru nb 12.8639 180.000
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nt ru n2 12.8639 180.000
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ca4 nt ru 16.4146 123.504
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ca5 nt ru 16.4146 123.504
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ca4 nb ru 16.4146 123.504
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ca5 nb ru 16.4146 123.504
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c1 n2 ru 16.4146 180.504
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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 oh ho 1.900000000 1 0.000000000
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o c oh ho 2.300000000 2 180.000077144
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c ca1 ca2 ha1 3.625000000 2 180.000077144
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c ca1 ca3 ha2 3.625000000 2 180.000077144
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ho oh c ca1 2.300000000 2 180.000077144
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ca1 ca3 ca4 h4 3.625000000 2 180.000077144
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ca2 ca1 ca3 ha2 3.625000000 2 180.000077144
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ha1 ca2 ca1 ca3 3.625000000 2 180.000077144
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ha1 ca2 ca5 nb 3.625000000 2 180.000077144
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ha1 ca2 ca5 nt 3.625000000 2 180.000077144
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ha1 ca2 ca5 ca5 3.625000000 2 180.000077144
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ha2 ca3 ca4 h4 3.625000000 2 180.000077144
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ha2 ca3 ca4 nb 3.625000000 2 180.000077144
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ha2 ca3 ca4 nt 3.625000000 2 180.000077144
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h4 ca4 nb ca5 4.800000000 2 180.000077144
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h4 ca4 nt ca5 4.800000000 2 180.000077144
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o c ca1 ca2 3.625000000 2 180.000077144
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o c ca1 ca3 3.625000000 2 180.000077144
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c ca1 ca2 ca5 3.625000000 2 180.000077144
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c ca1 ca3 ca4 3.625000000 2 180.000077144
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oh c ca1 ca2 3.625000000 2 180.000077144
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oh c ca1 ca3 3.625000000 2 180.000077144
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ca1 ca2 ca5 nb 3.625000000 2 180.000077144
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ca1 ca2 ca5 nt 3.625000000 2 180.000077144
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ca1 ca2 ca5 ca5 3.625000000 2 180.000077144
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ca1 ca3 ca4 nb 3.625000000 2 180.000077144
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ca1 ca3 ca4 nt 3.625000000 2 180.000077144
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ca2 ca1 ca3 ca4 3.625000000 2 180.000077144
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ca2 ca5 nb ca4 4.800000000 2 180.000077144
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ca2 ca5 nt ca4 4.800000000 2 180.000077144
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ca2 ca5 ca5 ca2 3.625000000 2 180.000077144
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ca2 ca5 ca5 nb 3.625000000 2 180.000077144
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ca2 ca5 ca5 nt 3.625000000 2 180.000077144
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ca3 ca1 ca2 ca5 3.625000000 2 180.000077144
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ca3 ca4 nb ca5 4.800000000 2 180.000077144
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ca3 ca4 nt ca5 4.800000000 2 180.000077144
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ca4 nb ca5 ca5 4.800000000 2 180.000077144
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ca4 nt ca5 ca5 4.800000000 2 180.000077144
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nb ca5 ca5 nb 3.625000000 2 180.000077144
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nb ca5 ca5 nt 3.625000000 2 180.000077144
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o c ca1 oh 10.500000000 2 180.000077144
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ca1 oh c o 10.500000000 2 180.000077144
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nb ru nb ca5 0.2818 2 180.000077144
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nt ru nb ca5 0.2818 2 180.000077144
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nt ru nt ca5 0.2818 2 180.000077144
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nb ru nb ca4 0.2818 2 180.000077144
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nt ru nt ca4 0.2818 2 180.000077144
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nt ru nb ca4 0.2818 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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oh 0.000000000 0.210400000 1.721000000
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ho 0.000000000 0.000000000 0.000000000
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ca1 0.000000000 0.086000000 1.908000000
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ca2 0.000000000 0.086000000 1.908000000
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ha1 0.000000000 0.015000000 1.459000000
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ca3 0.000000000 0.086000000 1.908000000
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ha2 0.000000000 0.015000000 1.459000000
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ca4 0.000000000 0.086000000 1.908000000
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h4 0.000000000 0.015000000 1.409000000
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nb 0.000000000 0.170000000 1.524000000
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nt 0.000000000 0.170000000 1.524000000
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ca5 0.000000000 0.086000000 1.908000000
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n2 0.000000000 0.170000000 1.524000000
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c1 0.000000000 0.086000000 1.908000000
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s2 0.000000000 0.250000000 2.000000000
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ru 0.000000000 0.438000000 1.840000000
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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 -0.536000000
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c 0.622000000
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oh -0.595000000
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ho 0.446000000
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ca1 0.220000000
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ca2 -0.427000000
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ha1 0.185000000
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ca3 -0.312000000
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ha2 0.157000000
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ca4 0.268000000
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h4 0.086000000
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nb -0.529000000
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nt -0.529000000
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ca5 0.415000000
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n2 -0.722000000
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c1 0.417000000
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s2 -0.6950000000
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ru 2.000000000
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END CHARGES
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