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- !=============================================================
- !
- ! Parameter file generated by the Force Field ToolKit (ffTK)
- !
- ! For additional information, see:
- ! http://www.ks.uiuc.edu/Research/vmd/plugins/fftk
- ! http://www.ks.uiuc.edu/Research/fftk
- !
- ! Authors:
- ! Christopher G. Mayne
- ! Beckman Institute for Advanced Science and Technology
- ! University of Illinois, Urbana-Champaign
- ! http://www.ks.uiuc.edu/~mayne
- ! mayne@ks.uiuc.edu
- !
- ! James C. Gumbart
- ! Georgia Institute of Technology
- ! http://simbac.gatech.edu
- ! gumbart_physics.gatech.edu
- !
- ! If you use parameters developed using ffTK, please cite:
- ! C.G. Mayne, J. Saam, K. Schulten, E. Tajkhorshid, J.C. Gumbart. J. Comput. Chem. 2013, 34, 2757-2770.
- !
- !=============================================================
- BONDS
- !V(bond) = Kb(b - b0)**2
- !
- !Kb: kcal/mole/A**2
- !b0: A
- !
- !atom type Kb b0
- !
- CG331 CG301 0.000 0.000 !
- CG331 HGA3 0.000 0.000 !
- CG301 CG2DC1 0.000 0.000 !
- CG301 CG311 0.000 0.000 !
- CG301 CG321 0.000 0.000 !
- CG321 CG321 0.000 0.000 !
- CG321 HGA2 0.000 0.000 !
- CG321 CG2O5 0.000 0.000 !
- CG2O5 OG2D3 0.000 0.000 !
- CG2O5 CG2DC1 0.000 0.000 !
- CG2DC1 CG2DC1 0.000 0.000 !
- CG2DC1 HGA4 0.000 0.000 !
- CG2DC1 CG321 0.000 0.000 !
- CG321 CG311 0.000 0.000 !
- CG311 HGA1 0.000 0.000 !
- CG311 CG311 0.000 0.000 !
- CG311 CG3RC1 0.000 0.000 !
- CG3RC1 HGA1 0.000 0.000 !
- CG3RC1 CG3RC1 0.000 0.000 !
- CG3RC1 CG3C52 0.000 0.000 !
- CG3C52 CG3C52 0.000 0.000 !
- CG3C52 HGA2 0.000 0.000 !
- CG3C52 CG3C51 0.000 0.000 !
- CG3C51 HGA1 0.000 0.000 !
- CG3C51 CG2O5 0.000 0.000 !
- CG3C51 CG3RC1 0.000 0.000 !
- CG321 OG311 0.000 0.000 !
- OG311 HGP1 0.000 0.000 !
- CG3RC1 CG2O4 0.000 0.000 !
- CG3RC1 CG321 0.000 0.000 !
- CG2O4 OG2D1 0.000 0.000 !
- CG2O4 HGR52 0.000 0.000 !
- CG311 OG311 0.000 0.000 !
- 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
- !
- !
- CG301 CG331 HGA3 0.000 0.000 !
- HGA3 CG331 HGA3 0.000 0.000 !
- CG331 CG301 CG2DC1 0.000 0.000 !
- CG331 CG301 CG311 0.000 0.000 !
- CG331 CG301 CG321 0.000 0.000 !
- CG2DC1 CG301 CG311 0.000 0.000 !
- CG321 CG301 CG2DC1 0.000 0.000 !
- CG321 CG301 CG311 0.000 0.000 !
- CG301 CG321 CG321 0.000 0.000 !
- CG301 CG321 HGA2 0.000 0.000 !
- CG321 CG321 HGA2 0.000 0.000 !
- HGA2 CG321 HGA2 0.000 0.000 !
- CG321 CG321 CG2O5 0.000 0.000 !
- CG2O5 CG321 HGA2 0.000 0.000 !
- CG321 CG2O5 OG2D3 0.000 0.000 !
- CG321 CG2O5 CG2DC1 0.000 0.000 !
- OG2D3 CG2O5 CG2DC1 0.000 0.000 !
- CG2O5 CG2DC1 CG2DC1 0.000 0.000 !
- CG2O5 CG2DC1 HGA4 0.000 0.000 !
- CG2DC1 CG2DC1 HGA4 0.000 0.000 !
- CG301 CG2DC1 CG2DC1 0.000 0.000 !
- CG301 CG2DC1 CG321 0.000 0.000 !
- CG2DC1 CG2DC1 CG321 0.000 0.000 !
- CG2DC1 CG321 CG321 0.000 0.000 !
- CG2DC1 CG321 HGA2 0.000 0.000 !
- CG321 CG321 CG311 0.000 0.000 !
- CG311 CG321 HGA2 0.000 0.000 !
- CG321 CG311 HGA1 0.000 0.000 !
- CG321 CG311 CG311 0.000 0.000 !
- CG321 CG311 CG3RC1 0.000 0.000 !
- HGA1 CG311 CG311 0.000 0.000 !
- HGA1 CG311 CG3RC1 0.000 0.000 !
- CG3RC1 CG311 CG311 0.000 0.000 !
- CG311 CG3RC1 HGA1 0.000 0.000 !
- CG311 CG3RC1 CG3RC1 0.000 0.000 !
- CG311 CG3RC1 CG3C52 0.000 0.000 !
- HGA1 CG3RC1 CG3RC1 0.000 0.000 !
- HGA1 CG3RC1 CG3C52 0.000 0.000 !
- CG3C52 CG3RC1 CG3RC1 0.000 0.000 !
- CG3RC1 CG3C52 CG3C52 0.000 0.000 !
- CG3RC1 CG3C52 HGA2 0.000 0.000 !
- CG3C52 CG3C52 HGA2 0.000 0.000 !
- HGA2 CG3C52 HGA2 0.000 0.000 !
- CG3C52 CG3C52 CG3C51 0.000 0.000 !
- CG3C51 CG3C52 HGA2 0.000 0.000 !
- CG3C52 CG3C51 HGA1 0.000 0.000 !
- CG3C52 CG3C51 CG2O5 0.000 0.000 !
- CG3C52 CG3C51 CG3RC1 0.000 0.000 !
- HGA1 CG3C51 CG2O5 0.000 0.000 !
- HGA1 CG3C51 CG3RC1 0.000 0.000 !
- CG2O5 CG3C51 CG3RC1 0.000 0.000 !
- CG3C51 CG2O5 OG2D3 0.000 0.000 !
- CG3C51 CG2O5 CG321 0.000 0.000 !
- CG2O5 CG321 OG311 0.000 0.000 !
- OG311 CG321 HGA2 0.000 0.000 !
- CG321 OG311 HGP1 0.000 0.000 !
- CG3RC1 CG3RC1 CG3C51 0.000 0.000 !
- CG3RC1 CG3RC1 CG2O4 0.000 0.000 !
- CG3RC1 CG3RC1 CG321 0.000 0.000 !
- CG3C51 CG3RC1 CG2O4 0.000 0.000 !
- CG3C51 CG3RC1 CG321 0.000 0.000 !
- CG2O4 CG3RC1 CG321 0.000 0.000 !
- CG3RC1 CG2O4 OG2D1 0.000 0.000 !
- CG3RC1 CG2O4 HGR52 0.000 0.000 !
- OG2D1 CG2O4 HGR52 0.000 0.000 !
- CG3RC1 CG321 CG311 0.000 0.000 !
- CG3RC1 CG321 HGA2 0.000 0.000 !
- CG321 CG311 OG311 0.000 0.000 !
- HGA1 CG311 OG311 0.000 0.000 !
- OG311 CG311 CG311 0.000 0.000 !
- CG311 OG311 HGP1 0.000 0.000 !
- CG301 CG311 CG311 0.000 0.000 !
- CG301 CG311 HGA1 0.000 0.000 !
- CG311 CG311 CG311 0.000 0.000 !
- DIHEDRALS
- !
- !V(dihedral) = Kchi(1 + cos(n(chi) - delta))
- !
- !Kchi: kcal/mole
- !n: multiplicity
- !delta: degrees
- !
- !atom types Kchi n delta
- !
- CG3C52 CG3C51 CG3RC1 CG321 0.0000 1 0.00 !
- HGA2 CG321 CG311 HGA1 0.0000 1 0.00 !
- CG3RC1 CG3RC1 CG321 CG311 0.0000 1 0.00 !
- CG3C52 CG3RC1 CG3RC1 CG321 0.0000 1 0.00 !
- CG311 CG3RC1 CG3RC1 CG321 0.0000 1 0.00 !
- CG331 CG301 CG311 CG311 0.0000 1 0.00 !
- HGA1 CG311 CG3RC1 CG3RC1 0.0000 1 0.00 !
- CG321 CG301 CG2DC1 CG2DC1 0.0000 1 0.00 !
- CG301 CG321 CG321 CG2O5 0.0000 1 0.00 !
- CG331 CG301 CG321 CG321 0.0000 1 0.00 !
- OG311 CG311 CG311 CG311 0.0000 1 0.00 !
- CG3RC1 CG3C51 CG2O5 OG2D3 0.0000 1 0.00 !
- CG311 CG3RC1 CG3C52 CG3C52 0.0000 1 0.00 !
- HGA2 CG321 CG2O5 OG2D3 0.0000 1 0.00 !
- OG2D3 CG2O5 CG321 OG311 0.0000 1 0.00 !
- HGA1 CG311 CG3RC1 CG3C52 0.0000 1 0.00 !
- CG3RC1 CG311 CG311 HGA1 0.0000 1 0.00 !
- CG321 CG301 CG2DC1 CG321 0.0000 1 0.00 !
- CG2DC1 CG2DC1 CG321 HGA2 0.0000 1 0.00 !
- HGA1 CG311 OG311 HGP1 0.0000 1 0.00 !
- CG2O5 CG321 OG311 HGP1 0.0000 1 0.00 !
- CG321 CG311 CG311 CG301 0.0000 1 0.00 !
- HGA4 CG2DC1 CG2DC1 CG321 0.0000 1 0.00 !
- CG3C52 CG3C51 CG2O5 CG321 0.0000 1 0.00 !
- HGA1 CG3RC1 CG3RC1 CG3C51 0.0000 1 0.00 !
- CG3C52 CG3C52 CG3C51 CG3RC1 0.0000 1 0.00 !
- CG3C51 CG3RC1 CG321 CG311 0.0000 1 0.00 !
- HGA2 CG3C52 CG3C51 HGA1 0.0000 1 0.00 !
- CG3C51 CG2O5 CG321 OG311 0.0000 1 0.00 !
- HGA1 CG3C51 CG3RC1 CG2O4 0.0000 1 0.00 !
- CG311 CG3RC1 CG3C52 HGA2 0.0000 1 0.00 !
- CG321 CG311 CG3RC1 HGA1 0.0000 1 0.00 !
- CG321 CG311 CG3RC1 CG3RC1 0.0000 1 0.00 !
- CG321 CG311 CG311 CG311 0.0000 1 0.00 !
- CG311 CG301 CG321 CG321 0.0000 1 0.00 !
- HGA1 CG3RC1 CG3RC1 CG2O4 0.0000 1 0.00 !
- HGA1 CG3C51 CG2O5 CG321 0.0000 1 0.00 !
- CG321 CG321 CG2O5 OG2D3 0.0000 1 0.00 !
- CG2O5 CG3C51 CG3RC1 CG2O4 0.0000 1 0.00 !
- HGA1 CG311 CG311 HGA1 0.0000 1 0.00 !
- CG2DC1 CG301 CG311 CG311 0.0000 1 0.00 !
- CG321 CG2O5 CG2DC1 HGA4 0.0000 1 0.00 !
- CG321 CG311 CG3RC1 CG3C52 0.0000 1 0.00 !
- OG311 CG311 CG311 HGA1 0.0000 1 0.00 !
- HGA1 CG3C51 CG3RC1 CG321 0.0000 1 0.00 !
- CG2DC1 CG301 CG321 CG321 0.0000 1 0.00 !
- CG2O5 CG3C51 CG3RC1 CG3RC1 0.0000 1 0.00 !
- CG2DC1 CG301 CG321 HGA2 0.0000 1 0.00 !
- HGA1 CG3C51 CG3RC1 CG3RC1 0.0000 1 0.00 !
- HGA1 CG3RC1 CG3C52 HGA2 0.0000 1 0.00 !
- CG311 CG301 CG2DC1 CG2DC1 0.0000 1 0.00 !
- HGA2 CG3C52 CG3C52 CG3C51 0.0000 1 0.00 !
- CG321 CG301 CG311 HGA1 0.0000 1 0.00 !
- CG2O5 CG2DC1 CG2DC1 CG301 0.0000 1 0.00 !
- CG2DC1 CG321 CG321 HGA2 0.0000 1 0.00 !
- HGA1 CG3RC1 CG3RC1 CG321 0.0000 1 0.00 !
- CG321 CG321 CG311 HGA1 0.0000 1 0.00 !
- CG311 CG311 OG311 HGP1 0.0000 1 0.00 !
- CG3RC1 CG321 CG311 CG311 0.0000 1 0.00 !
- CG2O5 CG3C51 CG3RC1 CG321 0.0000 1 0.00 !
- CG331 CG301 CG321 HGA2 0.0000 1 0.00 !
- HGA2 CG3C52 CG3C51 CG3RC1 0.0000 1 0.00 !
- CG3C51 CG3RC1 CG321 HGA2 0.0000 1 0.00 !
- CG3C52 CG3RC1 CG3RC1 CG3C51 0.0000 1 0.00 !
- CG311 CG3RC1 CG3RC1 CG3C51 0.0000 1 0.00 !
- CG2DC1 CG321 CG321 CG311 0.0000 1 0.00 !
- CG3RC1 CG3RC1 CG3C52 CG3C52 0.0000 1 0.00 !
- CG321 CG321 CG2O5 CG2DC1 0.0000 1 0.00 !
- CG3RC1 CG3RC1 CG2O4 HGR52 0.0000 1 0.00 !
- HGA2 CG321 CG2O5 CG2DC1 0.0000 1 0.00 !
- CG3RC1 CG3C52 CG3C52 CG3C51 0.0000 1 0.00 !
- OG2D3 CG2O5 CG2DC1 HGA4 0.0000 1 0.00 !
- CG2O4 CG3RC1 CG321 CG311 0.0000 1 0.00 !
- CG3RC1 CG3C51 CG2O5 CG321 0.0000 1 0.00 !
- CG311 CG301 CG2DC1 CG321 0.0000 1 0.00 !
- HGA2 CG321 CG321 CG311 0.0000 1 0.00 !
- CG321 CG3RC1 CG2O4 HGR52 0.0000 1 0.00 !
- CG2DC1 CG301 CG311 HGA1 0.0000 1 0.00 !
- HGA2 CG321 CG321 CG2O5 0.0000 1 0.00 !
- CG301 CG2DC1 CG321 CG321 0.0000 1 0.00 !
- CG3RC1 CG321 CG311 HGA1 0.0000 1 0.00 !
- CG331 CG301 CG2DC1 CG321 0.0000 1 0.00 !
- CG3C52 CG3C51 CG2O5 OG2D3 0.0000 1 0.00 !
- CG311 CG311 CG3RC1 CG3RC1 0.0000 1 0.00 !
- CG321 CG301 CG311 CG311 0.0000 1 0.00 !
- CG301 CG2DC1 CG321 HGA2 0.0000 1 0.00 !
- CG3RC1 CG321 CG311 OG311 0.0000 1 0.00 !
- CG3C52 CG3C52 CG3C51 HGA1 0.0000 1 0.00 !
- HGA1 CG311 CG311 CG301 0.0000 1 0.00 !
- HGA2 CG3C52 CG3C51 CG2O5 0.0000 1 0.00 !
- CG3RC1 CG3RC1 CG3C52 HGA2 0.0000 1 0.00 !
- CG3RC1 CG311 CG311 CG301 0.0000 1 0.00 !
- CG331 CG301 CG311 HGA1 0.0000 1 0.00 !
- CG331 CG301 CG2DC1 CG2DC1 0.0000 1 0.00 !
- OG2D3 CG2O5 CG2DC1 CG2DC1 0.0000 1 0.00 !
- CG3RC1 CG3RC1 CG321 HGA2 0.0000 1 0.00 !
- CG3C51 CG3RC1 CG2O4 HGR52 0.0000 1 0.00 !
- CG3C51 CG2O5 CG321 HGA2 0.0000 1 0.00 !
- CG311 CG311 CG3RC1 CG3C52 0.0000 1 0.00 !
- HGA2 CG321 CG311 CG311 0.0000 1 0.00 !
- CG301 CG321 CG321 HGA2 0.0000 1 0.00 !
- CG321 CG2O5 CG2DC1 CG2DC1 0.0000 1 0.00 !
- CG2O5 CG2DC1 CG2DC1 CG321 0.0000 1 0.00 !
- HGA3 CG331 CG301 CG311 0.0000 1 0.00 !
- CG321 CG311 OG311 HGP1 0.0000 1 0.00 !
- CG3RC1 CG3RC1 CG2O4 OG2D1 0.0000 1 0.00 !
- HGA1 CG3RC1 CG3C52 CG3C52 0.0000 1 0.00 !
- CG321 CG321 CG311 CG3RC1 0.0000 1 0.00 !
- CG3C52 CG3C51 CG3RC1 CG3RC1 0.0000 1 0.00 !
- CG3RC1 CG3C52 CG3C52 HGA2 0.0000 1 0.00 !
- CG2O4 CG3RC1 CG321 HGA2 0.0000 1 0.00 !
- CG3C52 CG3C52 CG3C51 CG2O5 0.0000 1 0.00 !
- HGA1 CG311 CG3RC1 HGA1 0.0000 1 0.00 !
- HGA2 CG321 CG311 CG3RC1 0.0000 1 0.00 !
- HGA2 CG321 CG321 HGA2 0.0000 1 0.00 !
- HGA2 CG321 OG311 HGP1 0.0000 1 0.00 !
- HGA1 CG3C51 CG2O5 OG2D3 0.0000 1 0.00 !
- HGA1 CG311 CG311 CG311 0.0000 1 0.00 !
- HGA3 CG331 CG301 CG2DC1 0.0000 1 0.00 !
- CG321 CG3RC1 CG2O4 OG2D1 0.0000 1 0.00 !
- CG3C52 CG3C51 CG3RC1 CG2O4 0.0000 1 0.00 !
- CG3RC1 CG311 CG311 CG311 0.0000 1 0.00 !
- CG2DC1 CG2DC1 CG321 CG321 0.0000 1 0.00 !
- HGA2 CG3C52 CG3C52 HGA2 0.0000 1 0.00 !
- CG311 CG311 CG3RC1 HGA1 0.0000 1 0.00 !
- HGA3 CG331 CG301 CG321 0.0000 1 0.00 !
- HGA4 CG2DC1 CG2DC1 CG301 0.0000 1 0.00 !
- HGA2 CG321 CG311 OG311 0.0000 1 0.00 !
- CG3C52 CG3RC1 CG3RC1 CG2O4 0.0000 1 0.00 !
- CG311 CG3RC1 CG3RC1 CG2O4 0.0000 1 0.00 !
- CG3C51 CG3RC1 CG2O4 OG2D1 0.0000 1 0.00 !
- CG321 CG321 CG311 CG311 0.0000 1 0.00 !
- OG311 CG311 CG311 CG301 0.0000 1 0.00 !
- CG321 CG311 CG311 HGA1 0.0000 1 0.00 !
- CG311 CG301 CG321 HGA2 0.0000 1 0.00 !
- 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 nbxmod 5 atom cdiel shift vatom vdistance vswitch -
- cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
- !
- !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
- !
- CG2DC1 0.0 -0.068000 2.090000 !
- CG2O4 0.0 -0.060000 1.800000 !
- CG2O5 0.0 -0.090000 2.000000 !
- CG301 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
- CG311 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
- CG321 0.0 -0.056000 2.010000 0.0 -0.010000 1.900000 !
- CG331 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
- CG3C51 0.0 -0.036000 2.010000 0.0 -0.010000 1.900000 !
- CG3C52 0.0 -0.060000 2.020000 0.0 -0.010000 1.900000 !
- CG3RC1 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
- HGA1 0.0 -0.045000 1.340000 !
- HGA2 0.0 -0.035000 1.340000 !
- HGA3 0.0 -0.024000 1.340000 !
- HGA4 0.0 -0.031000 1.250000 !
- HGP1 0.0 -0.046000 0.224500 !
- HGR52 0.0 -0.046000 0.900000 !
- OG2D1 0.0 -0.120000 1.700000 0.0 -0.120000 1.400000 !
- OG2D3 0.0 -0.050000 1.700000 0.0 -0.120000 1.400000 !
- OG311 0.0 -0.192100 1.765000 !
- END
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