mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 21:55:16 -04:00
104 lines
2.9 KiB
Text
104 lines
2.9 KiB
Text
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
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*>>>>>>> Generated on :: 20070525 192950.667 +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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n4 hn1 369.000000000 1.033000000
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n2 hn2 375.500000000 1.029000000
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HW OW 553.000000000 0.957200000
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HW HW 553.000000000 1.513600000
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n4 c 255.500000000 1.546000000
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c n2 374.600000000 1.420000000
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c o 648.000000000 1.214000000
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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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hn1 n4 hn1 40.500000000 108.110046161
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hn1 n4 c 44.700000000 110.860047626
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c n2 hn2 51.500000000 126.500054215
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n4 c n2 64.700000000 114.640049017
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n4 c o 69.600000000 118.830050985
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n2 c o 73.000000000 122.500052501
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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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n4 c n2 hn2 4.150000000 2 180.000077144
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hn1 n4 c n2 0.188888889 3 0.000000000
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hn1 n4 c o 0.188888889 3 0.000000000
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hn2 n2 c o 4.150000000 2 180.000077144
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n4 n2 c o 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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n4 0.000000000 0.170000000 1.824000000
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hn1 0.000000000 0.015700000 0.600000000
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c 0.000000000 0.086000000 1.908000000
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n2 0.000000000 0.170000000 1.824000000
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hn2 0.000000000 0.015700000 0.600000000
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o 0.000000000 0.210000000 1.661200000
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OW 0.000000000 0.152000000 1.768300000
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HW 0.000000000 0.000000000 0.000000000
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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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n4 -0.353000000
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hn1 0.283000000
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c 0.801000000
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n2 -1.024000000
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hn2 0.408000000
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o -0.681000000
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OW -0.834000000
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HW 0.417000000
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END CHARGES
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