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|
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20061124 000018.027 +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
CA2 HA1 367.000000000 1.080000000
CA3 HA2 367.000000000 1.080000000
CA4 HA3 367.000000000 1.080000000
CT5 HC3 340.000000000 1.090000000
CT4 H12 340.000000000 1.090000000
CT6 H13 340.000000000 1.090000000
HW OW 553.000000000 0.957200000
HW HW 553.000000000 1.513600000
C1 O 570.000000000 1.229000000
C1 N 490.000000000 1.335000000
CT1 C1 317.000000000 1.522000000
C2 O 570.000000000 1.229000000
C2 N 490.000000000 1.335000000
CT2 CT3 310.000000000 1.526000000
CT2 C2 317.000000000 1.522000000
N CT2 337.000000000 1.449000000
CA3 CA2 469.000000000 1.400000000
CA4 CA3 469.000000000 1.400000000
CA1 CA2 469.000000000 1.400000000
CT5 CA1 317.000000000 1.510000000
CT4 CT5 310.000000000 1.526000000
CT4 C2 317.000000000 1.522000000
N CT4 337.000000000 1.449000000
N 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 N H 30.000000000 120.000051429
HC1 CT1 C1 50.000000000 109.500046929
HC1 CT1 HC1 35.000000000 109.500046929
C2 N H 30.000000000 120.000051429
HC2 CT3 HC2 35.000000000 109.500046929
H11 CT2 CT3 50.000000000 109.500046929
H11 CT2 C2 50.000000000 109.500046929
CT2 CT3 HC2 50.000000000 109.500046929
H N CT2 30.000000000 118.040050474
N CT2 H11 50.000000000 109.500046929
HA2 CA3 CA2 35.000000000 120.000051429
CA3 CA2 HA1 35.000000000 120.000051429
HA3 CA4 CA3 35.000000000 120.000051429
CA4 CA3 HA2 35.000000000 120.000051429
CA1 CA2 HA1 35.000000000 120.000051429
HC3 CT5 CA1 50.000000000 109.500046929
HC3 CT5 HC3 35.000000000 109.500046929
H12 CT4 CT5 50.000000000 109.500046929
H12 CT4 C2 50.000000000 109.500046929
CT4 CT5 HC3 50.000000000 109.500046929
H N CT4 30.000000000 118.040050474
N CT4 H12 50.000000000 109.500046929
H13 CT6 H13 35.000000000 109.500046929
H N CT6 30.000000000 118.040050474
N CT6 H13 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
O C2 N 80.000000000 122.900052672
C2 N CT4 50.000000000 121.900052243
CT3 CT2 C2 63.000000000 111.100047615
CT2 C2 O 80.000000000 120.400051601
CT2 C2 N 70.000000000 116.600049972
N CT2 CT3 80.000000000 109.700047015
N CT2 C2 63.000000000 110.100047186
C2 N CT2 50.000000000 121.900052243
CA4 CA3 CA2 63.000000000 120.000051429
CA3 CA4 CA3 63.000000000 120.000051429
CA2 CA1 CA2 63.000000000 120.000051429
CA1 CA2 CA3 63.000000000 120.000051429
CT5 CT4 C2 63.000000000 111.100047615
CT5 CA1 CA2 70.000000000 120.000051429
CT4 CT5 CA1 63.000000000 114.000048858
CT4 C2 O 80.000000000 120.400051601
CT4 C2 N 70.000000000 116.600049972
N CT4 CT5 80.000000000 109.700047015
N CT4 C2 63.000000000 110.100047186
C2 N CT6 50.000000000 121.900052243
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
!
O C1 N H 2.000000000 1 0.000000000
O C1 N H 2.500000000 2 180.000077144
C1 N CT2 H11 0.000000000 2 0.000000000
HC1 CT1 C1 O 0.000000000 2 0.000000000
HC1 CT1 C1 N 0.000000000 2 0.000000000
CT1 C1 N H 2.500000000 2 180.000077144
O C2 N H 2.000000000 1 0.000000000
O C2 N H 2.500000000 2 180.000077144
C2 N CT4 H12 0.000000000 2 0.000000000
HC2 CT3 CT2 C2 0.155555556 3 0.000000000
H11 CT2 CT3 HC2 0.155555556 3 0.000000000
H11 CT2 C2 O 0.000000000 2 0.000000000
H11 CT2 C2 N 0.000000000 2 0.000000000
CT2 C2 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 C2 0.000000000 2 0.000000000
N CT2 CT3 HC2 0.155555556 3 0.000000000
C2 N CT2 H11 0.000000000 2 0.000000000
HA2 CA3 CA2 HA1 3.625000000 2 180.000077144
HA3 CA4 CA3 HA2 3.625000000 2 180.000077144
HA3 CA4 CA3 CA2 3.625000000 2 180.000077144
CA4 CA3 CA2 HA1 3.625000000 2 180.000077144
HA2 CA3 CA4 CA3 3.625000000 2 180.000077144
HA1 CA2 CA1 CA2 3.625000000 2 180.000077144
CA1 CA2 CA3 HA2 3.625000000 2 180.000077144
HC3 CT5 CT4 C2 0.155555556 3 0.000000000
HC3 CT5 CA1 CA2 0.000000000 2 0.000000000
CT5 CA1 CA2 HA1 3.625000000 2 180.000077144
H12 CT4 CT5 HC3 0.155555556 3 0.000000000
H12 CT4 CT5 CA1 0.155555556 3 0.000000000
H12 CT4 C2 O 0.000000000 2 0.000000000
H12 CT4 C2 N 0.000000000 2 0.000000000
CT4 C2 N H 2.500000000 2 180.000077144
H N CT4 H12 0.000000000 2 0.000000000
H N CT4 CT5 0.000000000 2 0.000000000
H N CT4 C2 0.000000000 2 0.000000000
N CT4 CT5 HC3 0.155555556 3 0.000000000
C2 N CT6 H13 0.000000000 2 0.000000000
H N CT6 H13 0.000000000 2 0.000000000
O C1 N CT2 2.500000000 2 180.000077144
C1 N CT2 CT3 0.530000000 1 0.000000000
C1 N CT2 CT3 0.150000000 3 180.000077144
C1 N CT2 CT3 0.500000000 4 180.000077144
C1 N CT2 C2 0.200000000 2 180.000077144
CT1 C1 N CT2 2.500000000 2 180.000077144
O C2 N CT4 2.500000000 2 180.000077144
C2 N CT4 CT5 0.530000000 1 0.000000000
C2 N CT4 CT5 0.150000000 3 180.000077144
C2 N CT4 CT5 0.500000000 4 180.000077144
C2 N CT4 C2 0.200000000 2 180.000077144
CT3 CT2 C2 O 0.000000000 2 0.000000000
CT3 CT2 C2 N 0.070000000 2 0.000000000
CT3 CT2 C2 N 0.100000000 4 0.000000000
CT2 C2 N CT4 2.500000000 2 180.000077144
N CT2 C2 O 0.000000000 2 0.000000000
N CT2 C2 N 0.750000000 1 180.000077144
N CT2 C2 N 1.350000000 2 180.000077144
N CT2 C2 N 0.400000000 4 180.000077144
O C2 N CT2 2.500000000 2 180.000077144
C2 N CT2 CT3 0.530000000 1 0.000000000
C2 N CT2 CT3 0.150000000 3 180.000077144
C2 N CT2 CT3 0.500000000 4 180.000077144
C2 N CT2 C2 0.200000000 2 180.000077144
CA3 CA2 CA1 CA2 3.625000000 2 180.000077144
CA3 CA4 CA3 CA2 3.625000000 2 180.000077144
CA1 CT5 CT4 C2 0.155555556 3 0.000000000
CA1 CA2 CA3 CA4 3.625000000 2 180.000077144
CT5 CT4 C2 O 0.000000000 2 0.000000000
CT5 CT4 C2 N 0.070000000 2 0.000000000
CT5 CT4 C2 N 0.100000000 4 0.000000000
CT5 CA1 CA2 CA3 3.625000000 2 180.000077144
CT4 CT5 CA1 CA2 0.000000000 2 0.000000000
CT4 C2 N CT2 2.500000000 2 180.000077144
N CT4 CT5 CA1 0.155555556 3 0.000000000
N CT4 C2 O 0.000000000 2 0.000000000
N CT4 C2 N 0.750000000 1 180.000077144
N CT4 C2 N 1.350000000 2 180.000077144
N CT4 C2 N 0.400000000 4 180.000077144
O C2 N CT6 2.500000000 2 180.000077144
CT2 C2 N CT6 2.500000000 2 180.000077144
C1 CT2 N H 1.000000000 2 180.000077144
CA1 CA3 CA2 HA1 1.100000000 2 180.000077144
CA4 CA2 CA3 HA2 1.100000000 2 180.000077144
CA3 CA3 CA4 HA3 1.100000000 2 180.000077144
CA2 CA4 CA3 HA2 1.100000000 2 180.000077144
C2 CT4 N H 1.000000000 2 180.000077144
C2 CT2 N H 1.000000000 2 180.000077144
C2 CT6 N H 1.000000000 2 180.000077144
CT1 N C1 O 10.500000000 2 180.000077144
CT2 N C2 O 10.500000000 2 180.000077144
CT4 N C2 O 10.500000000 2 180.000077144
CA2 CA2 CA1 CT5 1.100000000 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
C1 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
C2 0.000000000 0.086000000 1.908000000
CT4 0.000000000 0.109400000 1.908000000
H12 0.000000000 0.015700000 1.386999999
CT5 0.000000000 0.109400000 1.908000000
HC3 0.000000000 0.015700000 1.487000000
CA1 0.000000000 0.086000000 1.908000000
CA2 0.000000000 0.086000000 1.908000000
HA1 0.000000000 0.015000000 1.459000000
CA3 0.000000000 0.086000000 1.908000000
HA2 0.000000000 0.015000000 1.459000000
CA4 0.000000000 0.086000000 1.908000000
HA3 0.000000000 0.015000000 1.459000000
CT6 0.000000000 0.109400000 1.908000000
H13 0.000000000 0.015700000 1.386999999
OW 0.000000000 0.152000000 1.768300000
HW 0.000000000 0.000000000 0.000000000
END
!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
HC1 0.112300000
CT1 -0.366200000
C1 0.597200002
O -0.567900002
N -0.415700000
H 0.271900000
CT2 0.033700000
H11 0.082300000
CT3 -0.182500000
HC2 0.060300000
C2 0.597300001
CT4 -0.002400000
H12 0.097800000
CT5 -0.034300000
HC3 0.029500000
CA1 0.011800000
CA2 -0.125600000
HA1 0.133000000
CA3 -0.170400000
HA2 0.143000000
CA4 -0.107200000
HA3 0.129700000
CT6 -0.149000000
H13 0.097600000
OW -0.834000000
HW 0.417000000
END CHARGES
|
