Hi all,
I am simulating a mixture of polymers in NPT ensemble at variable ratios and want to check their miscibility at different compositions, either by measuring Flory Huggins chi-parameter or Hildebrand solubility parameter (δ).
However, I am unsure of how to proceed with these calculations. Is there any direct gromacs tool or any other approach of measure solubilities?
Any leads would of much help.
Regards,
Arpita