!============================================================= ! ! 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 ! CG301 CG321 222.500 1.538 ! RETINOL TMCH/MECH CG311 CG321 222.500 1.538 ! PROT alkane update, adm jr., 3/2/92 CG311 HGA1 309.000 1.111 ! PROT alkane update, adm jr., 3/2/92 CG321 HGA2 309.000 1.111 ! PROT alkane update, adm jr., 3/2/92 NG3P3 HGP2 403.000 1.040 ! PROT new stretch and bend; methylammonium (KK 03/10/92) CG301 NG3P3 200.000 1.480 ! /scrat , from CG314 NG3P3, PENALTY= 9 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 ! ! CG321 CG301 CG321 58.350 113.500 11.16 2.5610 ! CHOLEST cholesterol CG321 CG311 CG321 58.350 113.500 11.16 2.5610 ! LIPID glycerol CG321 CG311 HGA1 34.500 110.100 22.53 2.1790 ! PROT alkane update, adm jr., 3/2/92 CG301 CG321 HGA2 26.500 110.100 22.53 2.1790 ! RETINOL TMCH/MECH CG311 CG321 CG311 58.350 113.500 11.16 2.5610 ! PROT alkanes CG311 CG321 HGA2 33.430 110.100 22.53 2.1790 ! PROT alkanes HGA2 CG321 HGA2 35.500 109.000 5.40 1.8020 ! PROT alkane update, adm jr., 3/2/92 HGP2 NG3P3 HGP2 44.000 109.500 ! PROT new stretch and bend; methylammonium (KK 03/10/92) CG321 CG301 NG3P3 67.700 110.000 ! /scrat , from CG321 CG314 NG3P3, PENALTY= 9 CG301 CG321 CG311 58.350 113.500 11.16 2.5610 ! /scrat , from CG301 CG321 CG321, PENALTY= 0.6 CG301 NG3P3 HGP2 30.000 109.500 20.00 2.0740 ! /scrat , from CG324 NG3P3 HGP2, PENALTY= 20.5 DIHEDRALS ! !V(dihedral) = Kchi(1 + cos(n(chi) - delta)) ! !Kchi: kcal/mole !n: multiplicity !delta: degrees ! !atom types Kchi n delta ! CG321 CG301 CG321 HGA2 0.1950 3 0.00 ! CHOLEST cholesterol reset to default by kevo CG321 CG311 CG321 CG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG311 CG321 HGA2 0.1950 1 0.00 ! NA, sugar HGA1 CG311 CG321 CG311 0.1950 3 0.00 ! NA, sugar HGA1 CG311 CG321 HGA2 0.1950 3 0.00 ! NA, sugar CG321 CG301 CG321 CG311 0.2000 3 0.00 ! /scrat , from CG321 CG301 CG321 CG321, PENALTY= 0.6 NG3P3 CG301 CG321 CG311 0.2000 3 0.00 ! /scrat , from NG3P3 CG314 CG321 CG311, PENALTY= 9 NG3P3 CG301 CG321 HGA2 0.2000 3 0.00 ! /scrat , from NG3P3 CG314 CG321 HGA2, PENALTY= 9 CG321 CG301 NG3P3 HGP2 0.1000 3 0.00 ! /scrat , from CG321 CG314 NG3P3 HGP2, PENALTY= 9 CG321 CG311 CG321 CG301 0.2000 3 0.00 ! /scrat , from CG321 CG311 CG321 CG311, PENALTY= 1.2 HGA1 CG311 CG321 CG301 0.1950 3 0.00 ! /scrat , from HGA1 CG311 CG321 CG311, PENALTY= 1.2 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 ! END