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*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20060602 210843.445 +0200 by :: teo <<<<<<<
*>>>>>>> pcihpc07 <<<<<<<
*>>>>>>> Leap Title :: ACE <<<<<<<
*>>>>>>> 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
!
CT1 HC 340.000000000 1.090000000
CT2 H0 340.000000000 1.090000000
N1 H11 434.000000000 1.010000000
CT3 H12 340.000000000 1.090000000
N2 H2 434.000000000 1.010000000
C1 O1 570.000000000 1.229000000
C1 N1 490.000000000 1.335000000
CT1 C1 317.000000000 1.522000000
C2 O2 570.000000000 1.229000000
C2 N2 490.000000000 1.335000000
CT2 C2 317.000000000 1.522000000
N1 CT2 337.000000000 1.449000000
N2 CT3 337.000000000 1.449000000
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
!
C1 N1 H11 50.000000000 120.000051429
HC CT1 C1 50.000000000 109.500046929
HC CT1 HC 35.000000000 109.500046929
C2 N2 H2 50.000000000 120.000051429
H0 CT2 C2 50.000000000 109.500046929
H0 CT2 H0 35.000000000 109.500046929
H11 N1 CT2 50.000000000 118.040050474
N1 CT2 H0 50.000000000 109.500046929
H12 CT3 H12 35.000000000 109.500046929
H2 N2 CT3 50.000000000 118.040050474
N2 CT3 H12 50.000000000 109.500046929
O1 C1 N1 80.000000000 122.900052672
C1 N1 CT2 50.000000000 121.900052243
CT1 C1 O1 80.000000000 120.400051601
CT1 C1 N1 70.000000000 116.600049972
O2 C2 N2 80.000000000 122.900052672
C2 N2 CT3 50.000000000 121.900052243
CT2 C2 O2 80.000000000 120.400051601
CT2 C2 N2 70.000000000 116.600049972
N1 CT2 C2 63.000000000 110.100047186
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
!
O1 C1 N1 H11 2.000000000 1 0.000000000
O1 C1 N1 H11 2.500000000 2 180.000077144
C1 N1 CT2 H0 0.457500000 1 0.000000000
C1 N1 CT2 H0 1.255800000 2 180.000077144
HC CT1 C1 O1 0.800000000 1 0.000000000
HC CT1 C1 O1 0.080000000 3 180.000077144
HC CT1 C1 N1 0.000000000 2 0.000000000
HC CT1 C1 O1 0.000000000 2 0.000000000
CT1 C1 N1 H11 2.500000000 2 180.000077144
O2 C2 N2 H2 2.000000000 1 0.000000000
O2 C2 N2 H2 2.500000000 2 180.000077144
C2 N2 CT3 H12 0.000000000 2 0.000000000
H0 CT2 C2 O2 0.000000000 2 0.000000000
H0 CT2 C2 N2 1.060700000 1 180.000077144
H0 CT2 C2 N2 0.011000000 2 0.000000000
CT2 C2 N2 H2 2.500000000 2 180.000077144
H11 N1 CT2 H0 0.000000000 2 0.000000000
H11 N1 CT2 C2 0.000000000 2 0.000000000
H2 N2 CT3 H12 0.000000000 2 0.000000000
O1 C1 N1 CT2 2.500000000 2 180.000077144
C1 N1 CT2 C2 1.015900000 1 0.000000000
C1 N1 CT2 C2 0.345100000 2 180.000077144
C1 N1 CT2 C2 0.225900000 3 0.000000000
CT1 C1 N1 CT2 2.500000000 2 180.000077144
O2 C2 N2 CT3 2.500000000 2 180.000077144
CT2 C2 N2 CT3 2.500000000 2 180.000077144
N1 CT2 C2 O2 0.000000000 2 0.000000000
N1 CT2 C2 N2 0.683900000 1 180.000077144
N1 CT2 C2 N2 1.453700000 2 180.000077144
N1 CT2 C2 N2 0.461500000 3 180.000077144
C1 CT2 N1 H11 1.100000000 2 180.000077144
C2 CT3 N2 H2 1.100000000 2 180.000077144
CT1 N1 C1 O1 10.500000000 2 180.000077144
CT2 N2 C2 O2 10.500000000 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
!
HC 0.000000000 0.015700000 1.487000000
CT1 0.000000000 0.109400000 1.908000000
C1 0.000000000 0.086000000 1.908000000
O1 0.000000000 0.210000000 1.661200000
N1 0.000000000 0.170000000 1.824000000
H11 0.000000000 0.015700000 0.600000000
CT2 0.000000000 0.109400000 1.908000000
H0 0.000000000 0.015700000 1.386999999
C2 0.000000000 0.086000000 1.908000000
O2 0.000000000 0.210000000 1.661200000
N2 0.000000000 0.170000000 1.824000000
H2 0.000000000 0.015700000 0.600000000
CT3 0.000000000 0.109400000 1.908000000
H12 0.000000000 0.015700000 1.386999999
END
!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
HC 0.112300000
CT1 -0.366200000
C1 0.597200002
O1 -0.567900002
N1 -0.374282000
H11 0.253981000
CT2 -0.128844000
H0 0.088859000
C2 0.580583999
O2 -0.509157000
N2 -0.415700000
H2 0.271900000
CT3 -0.149000000
H12 0.097600000
END CHARGES
|
