On 21/04/2010 2:43 AM, Moeed wrote:
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
Yes, but not easily.
interaction parameters for this ternary system can be calculated.
Probably, depends what observables they're based on.
Mark
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