[gmx-users] interaction parameter, polyolefin solution, ternary system
Mark.Abraham at anu.edu.au
Wed Apr 21 01:43:24 CEST 2010
On 21/04/2010 2:43 AM, Moeed wrote:
> 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.
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