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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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