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|
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20060510 171610.101 +0200 by :: teo <<<<<<<
*>>>>>>> pcihopt1 <<<<<<<
*>>>>>>> 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
CT3 H13 340.000000000 1.090000000
CT2 H12 340.000000000 1.090000000
N1 H11 434.000000000 1.010000000
CT4 H01 340.000000000 1.090000000
N2 H2 434.000000000 1.010000000
CT5 H02 340.000000000 1.090000000
N3 H3 434.000000000 1.010000000
CT6 H14 340.000000000 1.090000000
N4 H4 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
S S 166.000000000 2.038000000
CT3 S 227.000000000 1.810000000
CT2 CT3 310.000000000 1.526000000
CT2 C2 317.000000000 1.522000000
N1 CT2 337.000000000 1.449000000
C3 O3 570.000000000 1.229000000
C3 N3 490.000000000 1.335000000
CT4 C3 317.000000000 1.522000000
N2 CT4 337.000000000 1.449000000
C4 O4 570.000000000 1.229000000
C4 N3 490.000000000 1.335000000
CT5 C4 317.000000000 1.522000000
N3 CT5 337.000000000 1.449000000
C4 N1 490.000000000 1.335000000
C2 N4 490.000000000 1.335000000
N4 CT6 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
H13 CT3 S 50.000000000 109.500046929
H13 CT3 H13 35.000000000 109.500046929
H12 CT2 CT3 50.000000000 109.500046929
H12 CT2 C2 50.000000000 109.500046929
CT2 CT3 H13 50.000000000 109.500046929
H11 N1 CT2 50.000000000 118.040050474
N1 CT2 H12 50.000000000 109.500046929
C3 N3 H3 50.000000000 120.000051429
H01 CT4 C3 50.000000000 109.500046929
H01 CT4 H01 35.000000000 109.500046929
H2 N2 CT4 50.000000000 118.040050474
N2 CT4 H01 50.000000000 109.500046929
C4 N3 H3 50.000000000 120.000051429
H02 CT5 C4 50.000000000 109.500046929
H02 CT5 H02 35.000000000 109.500046929
H3 N3 CT5 50.000000000 118.040050474
N3 CT5 H02 50.000000000 109.500046929
C4 N1 H11 50.000000000 120.000051429
C2 N4 H4 50.000000000 120.000051429
H14 CT6 H14 35.000000000 109.500046929
H4 N4 CT6 50.000000000 118.040050474
N4 CT6 H14 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 CT4 50.000000000 121.900052243
S S CT3 68.000000000 103.700044443
CT3 CT2 C2 63.000000000 111.100047615
CT2 CT3 S 50.000000000 114.700049158
CT2 C2 O2 80.000000000 120.400051601
CT2 C2 N2 70.000000000 116.600049972
N1 CT2 CT3 80.000000000 109.700047015
N1 CT2 C2 63.000000000 110.100047186
O3 C3 N3 80.000000000 122.900052672
C3 N3 CT5 50.000000000 121.900052243
CT4 C3 O3 80.000000000 120.400051601
CT4 C3 N3 70.000000000 116.600049972
N2 CT4 C3 63.000000000 110.100047186
O4 C4 N3 80.000000000 122.900052672
C4 N3 CT5 50.000000000 121.900052243
CT5 C4 O4 80.000000000 120.400051601
CT5 C4 N3 70.000000000 116.600049972
N3 CT5 C4 63.000000000 110.100047186
O4 C4 N1 80.000000000 122.900052672
C4 N1 CT2 50.000000000 121.900052243
CT5 C4 N1 70.000000000 116.600049972
O2 C2 N4 80.000000000 122.900052672
C2 N4 CT6 50.000000000 121.900052243
CT2 C2 N4 70.000000000 116.600049972
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
C1 N1 CT2 H12 0.000000000 2 0.000000000
HC CT1 C1 O1 0.800000000 1 0.000000000
HC CT1 C1 N1 0.000000000 2 0.000000000
CT1 C1 N1 H11 2.500000000 2 180.000077144
O2 C2 N2 H2 2.000000000 1 0.000000000
C2 N2 CT4 H01 0.457500000 1 0.000000000
S S CT3 H13 0.333333333 3 0.000000000
H13 CT3 CT2 C2 0.155555556 3 0.000000000
H12 CT2 CT3 H13 0.155555556 3 0.000000000
H12 CT2 CT3 S 0.155555556 3 0.000000000
H12 CT2 C2 O2 0.800000000 1 0.000000000
H12 CT2 C2 N2 0.000000000 2 0.000000000
CT2 C2 N2 H2 2.500000000 2 180.000077144
H11 N1 CT2 H12 0.000000000 2 0.000000000
H11 N1 CT2 CT3 0.000000000 2 0.000000000
H11 N1 CT2 C2 0.000000000 2 0.000000000
N1 CT2 CT3 H13 0.155555556 3 0.000000000
O3 C3 N3 H3 2.000000000 1 0.000000000
C3 N3 CT5 H02 0.457500000 1 0.000000000
H01 CT4 C3 O3 0.000000000 2 0.000000000
H01 CT4 C3 N3 1.060700000 1 180.000077144
CT4 C3 N3 H3 2.500000000 2 180.000077144
H2 N2 CT4 H01 0.000000000 2 0.000000000
H2 N2 CT4 C3 0.000000000 2 0.000000000
O4 C4 N3 H3 2.000000000 1 0.000000000
C4 N3 CT5 H02 0.457500000 1 0.000000000
H02 CT5 C4 O4 0.000000000 2 0.000000000
H02 CT5 C4 N3 1.060700000 1 180.000077144
CT5 C4 N3 H3 2.500000000 2 180.000077144
H3 N3 CT5 H02 0.000000000 2 0.000000000
H3 N3 CT5 C4 0.000000000 2 0.000000000
O4 C4 N1 H11 2.000000000 1 0.000000000
C4 N1 CT2 H12 0.000000000 2 0.000000000
H02 CT5 C4 N1 1.060700000 1 180.000077144
CT5 C4 N1 H11 2.500000000 2 180.000077144
O2 C2 N4 H4 2.000000000 1 0.000000000
C2 N4 CT6 H14 0.000000000 2 0.000000000
H12 CT2 C2 N4 0.000000000 2 0.000000000
CT2 C2 N4 H4 2.500000000 2 180.000077144
H4 N4 CT6 H14 0.000000000 2 0.000000000
O1 C1 N1 CT2 2.500000000 2 180.000077144
C1 N1 CT2 CT3 0.353700000 1 180.000077144
C1 N1 CT2 C2 1.015900000 1 0.000000000
CT1 C1 N1 CT2 2.500000000 2 180.000077144
O2 C2 N2 CT4 2.500000000 2 180.000077144
C2 N2 CT4 C3 1.015900000 1 0.000000000
S CT3 CT2 C2 0.155555556 3 0.000000000
S S CT3 CT2 0.333333333 3 0.000000000
CT3 CT2 C2 O2 0.000000000 2 0.000000000
CT3 CT2 C2 N2 0.778400000 1 180.000077144
CT3 S S CT3 3.500000000 2 0.000000000
CT2 C2 N2 CT4 2.500000000 2 180.000077144
N1 CT2 CT3 S 0.155555556 3 0.000000000
N1 CT2 C2 O2 0.000000000 2 0.000000000
N1 CT2 C2 N2 0.683900000 1 180.000077144
O3 C3 N3 CT5 2.500000000 2 180.000077144
C3 N3 CT5 C4 1.015900000 1 0.000000000
CT4 C3 N3 CT5 2.500000000 2 180.000077144
N2 CT4 C3 O3 0.000000000 2 0.000000000
N2 CT4 C3 N3 0.683900000 1 180.000077144
O4 C4 N3 CT5 2.500000000 2 180.000077144
C4 N3 CT5 C4 1.015900000 1 0.000000000
CT5 C4 N3 CT5 2.500000000 2 180.000077144
N3 CT5 C4 O4 0.000000000 2 0.000000000
N3 CT5 C4 N3 0.683900000 1 180.000077144
O4 C4 N1 CT2 2.500000000 2 180.000077144
C4 N1 CT2 CT3 0.353700000 1 180.000077144
C4 N1 CT2 C2 1.015900000 1 0.000000000
CT5 C4 N1 CT2 2.500000000 2 180.000077144
N3 CT5 C4 N1 0.683900000 1 180.000077144
O2 C2 N4 CT6 2.500000000 2 180.000077144
CT3 CT2 C2 N4 0.778400000 1 180.000077144
CT2 C2 N4 CT6 2.500000000 2 180.000077144
N1 CT2 C2 N4 0.683900000 1 180.000077144
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
H12 0.000000000 0.015700000 1.386999999
CT3 0.000000000 0.109400000 1.908000000
H13 0.000000000 0.015700000 1.386999999
S 0.000000000 0.250000000 2.000000000
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
CT4 0.000000000 0.109400000 1.908000000
H01 0.000000000 0.015700000 1.386999999
C3 0.000000000 0.086000000 1.908000000
O3 0.000000000 0.210000000 1.661200000
N3 0.000000000 0.170000000 1.824000000
H3 0.000000000 0.015700000 0.600000000
CT5 0.000000000 0.109400000 1.908000000
H02 0.000000000 0.015700000 1.386999999
C4 0.000000000 0.086000000 1.908000000
O4 0.000000000 0.210000000 1.661200000
N4 0.000000000 0.170000000 1.824000000
H4 0.000000000 0.015700000 0.600000000
CT6 0.000000000 0.109400000 1.908000000
H14 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 -0.396200000
H11 0.295200000
CT2 -0.073500000
H12 0.140500000
CT3 -0.221400000
H13 0.146500000
S -0.095300000
C2 0.643000000
O2 -0.584900002
N2 -0.374300000
H2 0.254000000
CT4 -0.128800000
H01 0.088900000
C3 0.580600001
O3 -0.509200000
N3 -0.374282000
H3 0.253981000
CT5 -0.128844000
H02 0.088859000
C4 0.580583999
O4 -0.509157000
N4 -0.415700000
H4 0.271900000
CT6 -0.149000000
H14 0.097600000
END CHARGES
|
