8000 atoms 7000 bonds 12000 angles 9000 dihedrals 0 impropers 4 atom types 4 bond types 6 angle types 2 dihedral types 0.000000 55.350000 xlo xhi 0.000000 55.350000 ylo yhi 0.000000 55.350000 zlo zhi 0.000000 0.000000 0.000000 xy xz yz Masses 1 12.010780 # Carbon1 2 12.010780 # Carbon2 3 18.998403 # Flourine 4 1.007947 # Hydrogen Pair Coeffs # lj # epsilon (kcal/mol) sigma (Angstrom) 1 0.093393403 3.60000 # Carbon1 2 0.093393403 3.60000 # Carbon2 3 0.048683795 2.92000 # Flourine 4 0.019870937 2.50000 # Hydrogen Bond Coeffs # harmonic # k(kcal/mol/angstrom^2) req(angstrom) 1 600.402 1.36 # Carbon2 Flourine 2 600.402 1.529 # Carbon1 Carbon2 3 600.402 1.36 # Carbon1 Flourine 4 600.402 1.09 # Carbon2 Hydrogen Angle Coeffs # harmonic # k(kcal/mol/rad^2) theteq(deg) 1 50.049 109.50000 # Carbon1 Carbon2 Flourine 2 40.04 107.00000 # Flourine Carbon2 Hydrogen 3 50.049 109.50000 # Carbon2 Carbon1 Flourine 4 37.537 110.70000 # Carbon1 Carbon2 Hydrogen 5 77.076 109.10000 # Flourine Carbon1 Flourine 6 33.033 107.80000 # Hydrogen Carbon2 Hydrogen Dihedral Coeffs # opls # f1(kcal/mol) f2(kcal/mol) f3(kcal/mol) f4(kcal/mol) 1 0.01075 -0.00000 4.25788 -0.00000 # Flourine Carbon2 Carbon1 Flourine 2 0.00598 -0.00000 4.22921 -0.00000 # Flourine Carbon1 Carbon2 Hydrogen