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*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20070419 214118.312 +0100 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 HC1 340.000000000 1.090000000
CT3 HC2 340.000000000 1.090000000
CT2 H11 340.000000000 1.090000000
N H 434.000000000 1.010000000
CT4 H12 340.000000000 1.090000000
CT5 H13 340.000000000 1.090000000
CT6 H14 340.000000000 1.090000000
HO OH 553.000000000 0.960000000
C O 570.000000000 1.229000000
C N 490.000000000 1.335000000
CT1 C 317.000000000 1.522000000
CT2 CT3 310.000000000 1.526000000
CT2 C 317.000000000 1.522000000
N CT2 337.000000000 1.449000000
CT4 C 317.000000000 1.522000000
N CT4 337.000000000 1.449000000
N CT5 337.000000000 1.449000000
OH CT6 320.000000000 1.410000000
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
!
C N H 50.000000000 120.000051429
HC1 CT1 C 50.000000000 109.500046929
HC1 CT1 HC1 35.000000000 109.500046929
HC2 CT3 HC2 35.000000000 109.500046929
H11 CT2 CT3 50.000000000 109.500046929
H11 CT2 C 50.000000000 109.500046929
CT2 CT3 HC2 50.000000000 109.500046929
H N CT2 50.000000000 118.040050474
N CT2 H11 50.000000000 109.500046929
H12 CT4 C 50.000000000 109.500046929
H12 CT4 H12 35.000000000 109.500046929
H N CT4 50.000000000 118.040050474
N CT4 H12 50.000000000 109.500046929
H13 CT5 H13 35.000000000 109.500046929
H N CT5 50.000000000 118.040050474
N CT5 H13 50.000000000 109.500046929
H14 CT6 H14 35.000000000 109.500046929
OH CT6 H14 50.000000000 109.500046929
HO OH CT6 55.000000000 108.500046500
O C N 80.000000000 122.900052672
C N CT2 50.000000000 121.900052243
CT1 C O 80.000000000 120.400051601
CT1 C N 70.000000000 116.600049972
C N CT4 50.000000000 121.900052243
CT3 CT2 C 63.000000000 111.100047615
CT2 C O 80.000000000 120.400051601
CT2 C N 70.000000000 116.600049972
N CT2 CT3 80.000000000 109.700047015
N CT2 C 63.000000000 110.100047186
C N CT5 50.000000000 121.900052243
CT4 C O 80.000000000 120.400051601
CT4 C N 70.000000000 116.600049972
N CT4 C 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 C N H 2.000000000 1 0.000000000
O C N H 2.500000000 2 180.000077144
C N CT2 H11 0.000000000 2 0.000000000
HC1 CT1 C O 0.800000000 1 0.000000000
HC1 CT1 C O 0.080000000 3 180.000077144
HC1 CT1 C N 0.000000000 2 0.000000000
HC1 CT1 C O 0.000000000 2 0.000000000
CT1 C N H 2.500000000 2 180.000077144
C N CT4 H12 0.000000000 2 0.000000000
HC2 CT3 CT2 C 0.155555556 3 0.000000000
H11 CT2 CT3 HC2 0.155555556 3 0.000000000
H11 CT2 C O 0.800000000 1 0.000000000
H11 CT2 C O 0.080000000 3 180.000077144
H11 CT2 C N 0.000000000 2 0.000000000
CT2 C N H 2.500000000 2 180.000077144
H N CT2 H11 0.000000000 2 0.000000000
H N CT2 CT3 0.000000000 2 0.000000000
H N CT2 C 0.000000000 2 0.000000000
N CT2 CT3 HC2 0.155555556 3 0.000000000
C N CT5 H13 0.000000000 2 0.000000000
H12 CT4 C O 0.800000000 1 0.000000000
H12 CT4 C O 0.080000000 3 180.000077144
H12 CT4 C N 0.000000000 2 0.000000000
CT4 C N H 2.500000000 2 180.000077144
H N CT4 H12 0.000000000 2 0.000000000
H N CT4 C 0.000000000 2 0.000000000
H N CT5 H13 0.000000000 2 0.000000000
HO OH CT6 H14 0.166666667 3 0.000000000
O C N CT2 2.500000000 2 180.000077144
C N CT2 CT3 0.530000000 1 0.000000000
C N CT2 CT3 0.150000000 3 180.000077144
C N CT2 CT3 0.500000000 4 180.000077144
C N CT2 C 0.800000000 1 0.000000000
C N CT2 C 0.850000000 2 180.000077144
CT1 C N CT2 2.500000000 2 180.000077144
O C N CT4 2.500000000 2 180.000077144
C N CT4 C 0.800000000 1 0.000000000
C N CT4 C 0.850000000 2 180.000077144
CT3 CT2 C O 0.000000000 2 0.000000000
CT3 CT2 C N 0.070000000 2 0.000000000
CT3 CT2 C N 0.100000000 4 0.000000000
CT2 C N CT4 2.500000000 2 180.000077144
N CT2 C O 0.000000000 2 0.000000000
N CT2 C N 1.700000000 1 180.000077144
N CT2 C N 2.000000000 2 180.000077144
O C N CT5 2.500000000 2 180.000077144
CT4 C N CT5 2.500000000 2 180.000077144
N CT4 C O 0.000000000 2 0.000000000
N CT4 C N 1.700000000 1 180.000077144
N CT4 C N 2.000000000 2 180.000077144
C CT2 N H 1.100000000 2 180.000077144
C CT4 N H 1.100000000 2 180.000077144
C CT5 N H 1.100000000 2 180.000077144
CT1 N C O 10.500000000 2 180.000077144
CT2 N C O 10.500000000 2 180.000077144
CT4 N C O 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
!
HC1 0.000000000 0.015700000 1.487000000
CT1 0.000000000 0.109400000 1.908000000
C 0.000000000 0.086000000 1.908000000
O 0.000000000 0.210000000 1.661200000
N 0.000000000 0.170000000 1.824000000
H 0.000000000 0.015700000 0.600000000
CT2 0.000000000 0.109400000 1.908000000
H11 0.000000000 0.015700000 1.386999999
CT3 0.000000000 0.109400000 1.908000000
HC2 0.000000000 0.015700000 1.487000000
CT4 0.000000000 0.109400000 1.908000000
H12 0.000000000 0.015700000 1.386999999
CT5 0.000000000 0.109400000 1.908000000
H13 0.000000000 0.015700000 1.386999999
H14 0.000000000 0.015700000 1.386999999
CT6 0.000000000 0.109400000 1.908000000
OH 0.000000000 0.210400000 1.721000000
HO 0.000000000 0.000000000 0.000000000
END
!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
HC1 0.143700000
CT1 -0.518800000
C 0.673099998
O -0.585399999
N -0.493700000
H 0.301800000
CT2 0.044800000
H11 0.022800000
CT3 -0.090900000
HC2 0.042500000
CT4 -0.033200000
H12 0.068700000
CT5 -0.007600000
H13 0.066500000
H14 0.037200000
CT6 0.116600000
OH -0.649699999
HO 0.421500000
END CHARGES
|
