!============================================================= ! ! 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 ! CC3161 NSO3 239.888 1.387 NSO3 HNSO3 425.380 1.017 NSO3 SNSO3 198.299 1.725 SNSO3 ONSO3 540.000 1.448 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 ! ! CC3162 CC3161 NSO3 26.105 112.827 CC3161 NSO3 SNSO3 113.582 106.313 CC3161 NSO3 HNSO3 36.061 107.560 NSO3 SNSO3 ONSO3 112.131 108.844 HCA1 CC3161 NSO3 97.866 108.184 HNSO3 NSO3 SNSO3 121.248 124.029 ONSO3 SNSO3 ONSO3 130.000 109.470 35.00 2.4500 NSO3 CC3161 CC3161 69.125 108.463 DIHEDRALS ! !V(dihedral) = Kchi(1 + cos(n(chi) - delta)) ! !Kchi: kcal/mole !n: multiplicity !delta: degrees ! !atom types Kchi n delta ! NSO3 CC3161 CC3161 HCA1 0.0000 1 0.00 CC3161 CC3161 NSO3 SNSO3 0.0000 1 0.00 HCA1 CC3162 CC3161 NSO3 0.0000 1 0.00 CC3162 CC3161 NSO3 SNSO3 0.0000 1 0.00 OC311 CC3162 CC3161 NSO3 0.0000 1 0.00 HCA1 CC3161 NSO3 SNSO3 0.0000 1 0.00 CC3161 CC3161 NSO3 HNSO3 0.0000 1 0.00 CC3162 CC3161 NSO3 HNSO3 0.0000 1 0.00 CC3161 NSO3 SNSO3 ONSO3 0.0000 1 0.00 HCA1 CC3161 NSO3 HNSO3 0.0000 1 0.00 NSO3 CC3161 CC3161 OC311 0.0000 1 0.00 OC3C61 CC3162 CC3161 NSO3 0.0000 1 0.00 HNSO3 NSO3 SNSO3 ONSO3 0.0000 1 0.00 NSO3 CC3161 CC3161 CC3161 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 ! HNSO3 0.0 -0.046000 0.224500 NSO3 0.0 -0.200000 1.850000 ONSO3 0.0 -0.120000 1.700000 SNSO3 0.0 -0.470000 2.100000 END