PARM_FLEXCO2.lammps

# parameters 

mass 1 15.9994 # H2O O (water TIP4P/2005)
mass 2 1.008 # H2O H (water TIP4P/2005)
mass 3 12.0107 # CO2
mass 4 15.9994 # CO2
mass 5 12.011 # Graphene

pair_coeff 1 1 0.18481 3.165 # H2O
pair_coeff 2 2 0.0 0.0 # H2O
pair_coeff 3 3 0.053649 2.8 # CO2
pair_coeff 4 4 0.156973 3.05 # CO2
pair_coeff 5 5 0.0663 3.5812 # Graphene - GROMOS53A6

bond_coeff 1 0 0.9572 # H2O
bond_coeff 2 2566.7 1.16 # CO2 REF 16 Thermodynamic and transport properties of carbon dioxide from molecular simulation. J. Chem. Phys. 2007, 126, 064509
bond_coeff 3 610.0 1.42 # Graphene - GROMOS53A6

angle_coeff 1 0 104.52 # H2O
angle_coeff 2 295.4 180.00 # CO2 REF 24 Harris, J. G.; Yung, K. H. Carbon dioxide’s liquid−vapor coexistence curve and critical properties as predicted by a simple molecular model. J. Phys. Chem. 1995, 99, 12021−12024.
angle_coeff 3 80.0 120.0 # Graphene - GROMOS53A6

dihedral_coeff 1 0.0 7.25 0.0 0.0 # Graphene - GROMOS53A6

improper_coeff 1 5.0 180.0 # Graphene - GROMOS53A6