mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-26 13:15:21 -04:00
144 lines
4.7 KiB
Text
144 lines
4.7 KiB
Text
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
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*>>>>>>> Generated on :: 20060905 171526.417 +0200 by :: teo <<<<<<<
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*>>>>>>> pcihpc07 <<<<<<<
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*>>>>>>> Leap Title :: NGLY <<<<<<<
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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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CT1 HP 340.000000000 1.090000000
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N3 H11 434.000000000 1.010000000
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CT2 H12 340.000000000 1.090000000
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N H2 434.000000000 1.010000000
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C1 O 570.000000000 1.229000000
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C1 N 490.000000000 1.335000000
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CT1 C1 317.000000000 1.522000000
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N3 CT1 367.000000000 1.471000000
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C2 O2 656.000000000 1.250000000
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CT2 C2 317.000000000 1.522000000
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N CT2 337.000000000 1.449000000
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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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C1 N H2 50.000000000 120.000051429
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HP CT1 C1 50.000000000 109.500046929
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HP CT1 HP 35.000000000 109.500046929
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H11 N3 CT1 50.000000000 109.500046929
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H11 N3 H11 35.000000000 109.500046929
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N3 CT1 HP 50.000000000 109.500046929
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H12 CT2 C2 50.000000000 109.500046929
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H12 CT2 H12 35.000000000 109.500046929
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H2 N CT2 50.000000000 118.040050474
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N CT2 H12 50.000000000 109.500046929
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O C1 N 80.000000000 122.900052672
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C1 N CT2 50.000000000 121.900052243
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CT1 C1 O 80.000000000 120.400051601
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CT1 C1 N 70.000000000 116.600049972
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N3 CT1 C1 80.000000000 111.200047658
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O2 C2 O2 80.000000000 126.000054001
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CT2 C2 O2 70.000000000 117.000050143
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N CT2 C2 63.000000000 110.100047186
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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 C1 N H2 2.000000000 1 0.000000000
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O C1 N H2 2.500000000 2 180.000077144
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C1 N CT2 H12 0.000000000 2 0.000000000
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HP CT1 C1 O 0.000000000 2 0.000000000
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HP CT1 C1 N 0.000000000 2 0.000000000
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CT1 C1 N H2 2.500000000 2 180.000077144
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H11 N3 CT1 HP 0.155555556 3 0.000000000
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H11 N3 CT1 C1 0.155555556 3 0.000000000
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H12 CT2 C2 O2 0.000000000 2 0.000000000
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H2 N CT2 H12 0.000000000 2 0.000000000
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H2 N CT2 C2 0.000000000 2 0.000000000
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O C1 N CT2 2.500000000 2 180.000077144
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C1 N CT2 C2 0.800000000 1 0.000000000
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C1 N CT2 C2 0.850000000 2 180.000077144
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CT1 C1 N CT2 2.500000000 2 180.000077144
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N3 CT1 C1 O 0.000000000 2 0.000000000
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N3 CT1 C1 N 0.000000000 2 0.000000000
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N CT2 C2 O2 0.000000000 2 0.000000000
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C1 CT2 N H2 1.100000000 2 180.000077144
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CT1 N C1 O 10.500000000 2 180.000077144
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CT2 O2 C2 O2 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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N3 0.000000000 0.170000000 1.824000000
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H11 0.000000000 0.015700000 0.600000000
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CT1 0.000000000 0.109400000 1.908000000
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HP 0.000000000 0.015700000 1.099999999
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C1 0.000000000 0.086000000 1.908000000
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O 0.000000000 0.210000000 1.661200000
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N 0.000000000 0.170000000 1.824000000
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H2 0.000000000 0.015700000 0.600000000
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CT2 0.000000000 0.109400000 1.908000000
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H12 0.000000000 0.015700000 1.386999999
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C2 0.000000000 0.086000000 1.908000000
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O2 0.000000000 0.210000000 1.661200000
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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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N3 0.190200000
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H11 0.205600000
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CT1 -0.076600000
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HP 0.083900000
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C1 0.683699999
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O -0.581900002
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N -0.442000000
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H2 0.295200000
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CT2 -0.150900000
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H12 0.103500000
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C2 0.577099998
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O2 -0.743200002
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END CHARGES
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