Hello, My research is concerned with computational thermodynamics of compressible polyolefin solution (polyethylene in n-Hexane as solvent). I am interested in calculation of interaction parameter of ternary system of polyethylene/n-Hexane/ ethylene. Ethylene is unreacted monomer in the solution. I wanted to know if GROMACS can be used to build up the ternary system and if the interaction parameters for this ternary system can be calculated.
Many thanks, Moeed
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