# OPLS-AA parameters for benzene/ethanol (MSM electrostatics) # NOTE: Partial charges are explicitly set within this file. # NOTE: Organic-Cu interactions are also defined here. # ==================== Set Charges (OPLS-AA for Benzene/Ethanol) ==================== set type 1 charge -0.115 # Benzene C set type 2 charge 0.115 # Benzene H set type 3 charge -0.128 # Ethanol CH3-C set type 4 charge 0.128 # Ethanol -CH2-C set type 5 charge -0.728 # Ethanol O set type 6 charge 0.0592 # Ethanol H on C (CH3) set type 7 charge 0.0592 # Ethanol H on C (CH3) set type 8 charge 0.0592 # Ethanol H on C (CH3) set type 9 charge 0.0592 # Ethanol H on C (CH2) set type 10 charge 0.0592 # Ethanol H on C (CH2) set type 11 charge 0.432 # Ethanol H on O set type 12 charge 0.0 # Cu (charge handled by eam, set explicitly for clarity) # ==================================================================================== # ==================== Pair Coeffs (Organic-Organic, Scaled Epsilon) ================= # Define Organic-Organic interactions using lj/cut/coul/msm pair_coeff 1 1 lj/cut/coul/msm 0.070 3.550 pair_coeff 2 2 lj/cut/coul/msm 0.030 2.420 pair_coeff 3 3 lj/cut/coul/msm 0.066 3.500 pair_coeff 4 4 lj/cut/coul/msm 0.066 3.500 pair_coeff 5 5 lj/cut/coul/msm 0.170 3.070 pair_coeff 6 6 lj/cut/coul/msm 0.030 2.500 pair_coeff 7 7 lj/cut/coul/msm 0.030 2.500 pair_coeff 8 8 lj/cut/coul/msm 0.030 2.500 pair_coeff 9 9 lj/cut/coul/msm 0.030 2.500 pair_coeff 10 10 lj/cut/coul/msm 0.030 2.500 pair_coeff 11 11 lj/cut/coul/msm 0.000 0.000 # Mixing rules will handle cross-terms (1-2, 1-3, etc.) # ==================================================================================== # ==================== Pair Coeffs (Organic-Cu) ====================================== # Define organic-Cu interactions explicitly using lj/cut/coul/msm pair_coeff 1 12 lj/cut/coul/msm 0.01870 2.991 pair_coeff 2 12 lj/cut/coul/msm 0.01220 2.477 pair_coeff 3 12 lj/cut/coul/msm 0.01820 2.973 pair_coeff 4 12 lj/cut/coul/msm 0.01820 2.973 pair_coeff 5 12 lj/cut/coul/msm 0.02920 2.789 pair_coeff 6 12 lj/cut/coul/msm 0.01220 2.512 pair_coeff 7 12 lj/cut/coul/msm 0.01220 2.512 pair_coeff 8 12 lj/cut/coul/msm 0.01220 2.512 pair_coeff 9 12 lj/cut/coul/msm 0.01220 2.512 pair_coeff 10 12 lj/cut/coul/msm 0.01220 2.512 pair_coeff 11 12 lj/cut/coul/msm 0.00000 0.000 # ==================================================================================== # Bond, Angle, Dihedral, Improper definitions remain unchanged bond_coeff 1 469.0 1.400 bond_coeff 2 340.0 1.080 bond_coeff 3 268.0 1.529 bond_coeff 4 340.0 1.090 bond_coeff 5 340.0 1.090 bond_coeff 6 340.0 1.090 bond_coeff 7 320.0 1.410 bond_coeff 8 553.0 0.945 bond_coeff 9 340.0 1.090 bond_coeff 10 340.0 1.090 angle_coeff 1 63.0 120.0 angle_coeff 2 35.0 120.0 angle_coeff 3 50.0 109.5 angle_coeff 4 37.5 109.5 angle_coeff 5 50.0 109.5 angle_coeff 6 35.0 107.8 angle_coeff 7 33.0 109.5 angle_coeff 8 35.0 120.0 angle_coeff 9 63.0 120.0 angle_coeff 10 33.0 109.5 angle_coeff 11 37.5 109.5 angle_coeff 12 37.5 109.5 angle_coeff 13 50.0 109.5 angle_coeff 14 35.0 107.8 angle_coeff 15 33.0 109.5 dihedral_coeff 1 0.000 0.000 2.935 0.000 dihedral_coeff 2 0.000 0.000 0.000 0.000 dihedral_coeff 3 0.000 0.000 0.000 0.000 dihedral_coeff 4 0.000 0.000 0.000 0.000 dihedral_coeff 5 0.161 -0.038 0.284 0.000 dihedral_coeff 6 0.000 0.000 0.000 0.000 dihedral_coeff 7 0.000 0.000 0.000 0.000 dihedral_coeff 8 0.000 0.000 2.935 0.000 dihedral_coeff 9 0.000 0.000 0.000 0.000 dihedral_coeff 10 0.000 0.000 0.000 0.000 dihedral_coeff 11 0.000 0.000 0.000 0.000 dihedral_coeff 12 0.000 0.000 0.000 0.000 dihedral_coeff 13 0.000 0.000 0.000 0.000 dihedral_coeff 14 0.000 0.000 0.000 0.000 dihedral_coeff 15 0.000 0.000 0.000 0.000 dihedral_coeff 16 0.000 0.000 0.000 0.000 improper_coeff 1 10.5 180.0