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*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20060905 171526.417 +0200 by :: teo <<<<<<<
*>>>>>>> pcihpc07 <<<<<<<
*>>>>>>> Leap Title :: NGLY <<<<<<<
*>>>>>>> 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 HP 340.000000000 1.090000000
N3 H11 434.000000000 1.010000000
CT2 H12 340.000000000 1.090000000
N H2 434.000000000 1.010000000
C1 O 570.000000000 1.229000000
C1 N 490.000000000 1.335000000
CT1 C1 317.000000000 1.522000000
N3 CT1 367.000000000 1.471000000
C2 O2 656.000000000 1.250000000
CT2 C2 317.000000000 1.522000000
N CT2 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 N H2 50.000000000 120.000051429
HP CT1 C1 50.000000000 109.500046929
HP CT1 HP 35.000000000 109.500046929
H11 N3 CT1 50.000000000 109.500046929
H11 N3 H11 35.000000000 109.500046929
N3 CT1 HP 50.000000000 109.500046929
H12 CT2 C2 50.000000000 109.500046929
H12 CT2 H12 35.000000000 109.500046929
H2 N CT2 50.000000000 118.040050474
N CT2 H12 50.000000000 109.500046929
O C1 N 80.000000000 122.900052672
C1 N CT2 50.000000000 121.900052243
CT1 C1 O 80.000000000 120.400051601
CT1 C1 N 70.000000000 116.600049972
N3 CT1 C1 80.000000000 111.200047658
O2 C2 O2 80.000000000 126.000054001
CT2 C2 O2 70.000000000 117.000050143
N 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
!
O C1 N H2 2.000000000 1 0.000000000
O C1 N H2 2.500000000 2 180.000077144
C1 N CT2 H12 0.000000000 2 0.000000000
HP CT1 C1 O 0.000000000 2 0.000000000
HP CT1 C1 N 0.000000000 2 0.000000000
CT1 C1 N H2 2.500000000 2 180.000077144
H11 N3 CT1 HP 0.155555556 3 0.000000000
H11 N3 CT1 C1 0.155555556 3 0.000000000
H12 CT2 C2 O2 0.000000000 2 0.000000000
H2 N CT2 H12 0.000000000 2 0.000000000
H2 N CT2 C2 0.000000000 2 0.000000000
O C1 N CT2 2.500000000 2 180.000077144
C1 N CT2 C2 0.800000000 1 0.000000000
C1 N CT2 C2 0.850000000 2 180.000077144
CT1 C1 N CT2 2.500000000 2 180.000077144
N3 CT1 C1 O 0.000000000 2 0.000000000
N3 CT1 C1 N 0.000000000 2 0.000000000
N CT2 C2 O2 0.000000000 2 0.000000000
C1 CT2 N H2 1.100000000 2 180.000077144
CT1 N C1 O 10.500000000 2 180.000077144
CT2 O2 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
!
N3 0.000000000 0.170000000 1.824000000
H11 0.000000000 0.015700000 0.600000000
CT1 0.000000000 0.109400000 1.908000000
HP 0.000000000 0.015700000 1.099999999
C1 0.000000000 0.086000000 1.908000000
O 0.000000000 0.210000000 1.661200000
N 0.000000000 0.170000000 1.824000000
H2 0.000000000 0.015700000 0.600000000
CT2 0.000000000 0.109400000 1.908000000
H12 0.000000000 0.015700000 1.386999999
C2 0.000000000 0.086000000 1.908000000
O2 0.000000000 0.210000000 1.661200000
END
!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
N3 0.190200000
H11 0.205600000
CT1 -0.076600000
HP 0.083900000
C1 0.683699999
O -0.581900002
N -0.442000000
H2 0.295200000
CT2 -0.150900000
H12 0.103500000
C2 0.577099998
O2 -0.743200002
END CHARGES
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