mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-26 21:25:19 -04:00
107 lines
3.2 KiB
Text
107 lines
3.2 KiB
Text
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
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*>>>>>>> Generated on :: 20060530 131217.149 +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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c3 hc 337.300000000 1.092000000
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c3 cc 337.300000000 1.499000000
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cc cc 418.300000000 1.429000000
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cc cd 504.000000000 1.371000000
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cd c3 337.300000000 1.499000000
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cd cd 418.300000000 1.429000000
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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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hc c3 hc 39.400000000 108.350046723
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hc c3 cc 47.200000000 110.860047626
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cd c3 hc 47.200000000 110.860047626
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c3 cc cc 64.700000000 115.970049645
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c3 cc cd 64.800000000 119.450051480
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cc cc cd 68.200000000 114.190049111
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cc cd cd 68.200000000 114.190049111
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cc cd c3 64.800000000 119.450051480
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cd cd c3 64.700000000 115.970049645
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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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hc c3 cc cc 0.000000000 3 0.000000000
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hc c3 cc cd 0.000000000 3 0.000000000
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cc cd c3 hc 0.000000000 3 0.000000000
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cd cd c3 hc 0.000000000 3 0.000000000
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c3 cc cc c3 4.000000000 2 180.000077144
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c3 cc cc cd 4.000000000 2 180.000077144
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c3 cc cd cd 4.000000000 2 180.000077144
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c3 cc cd c3 4.000000000 2 180.000077144
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cc cc cd c3 4.000000000 2 180.000077144
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cc cc cd cd 4.000000000 2 180.000077144
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cc cd cd cc 4.000000000 2 180.000077144
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cc cd cd c3 4.000000000 2 180.000077144
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cd cc cc cd 4.000000000 2 180.000077144
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c3 cd cd c3 4.000000000 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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c3 0.000000000 0.109400000 1.908000000
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hc 0.000000000 0.015700000 1.487000000
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cc 0.000000000 0.086000000 1.908000000
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cd 0.000000000 0.086000000 1.908000000
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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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c3 -0.173370000
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hc 0.062150000
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cc -0.013060000
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cd -0.013060000
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END CHARGES
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