[gmx-users] interaction parameter, polyolefin solution, ternary system

Mark Abraham Mark.Abraham at anu.edu.au
Wed Apr 21 01:43:24 CEST 2010

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.


More information about the gromacs.org_gmx-users mailing list