unanswered ethylene oxide (EO) bead interaction with antifreeze

  • aelahi4
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10 months 5 days ago #8294 by aelahi4
In the newest itp file for ethylene oxide (EO) beads (martini_v2.0_PEO_PS_CNP.itp) based on the following paper, there are some confusing parameters for me.
link to file: www.cgmartini.nl/images/parameters/polym..._v2.0_PEO_PS_CNP.itp

reference paper: J. Phys. Chem. B 2018, 122, 7436−7449

in this file, the interaction between EO beads and water particles (P4), is different from their interaction with antifreeze particles (BP4) as below.. I believe this contradicts with the goal of definition antifreeze particles.

EO BP4 sigma=4.3 eps=3.15
EO P4 sigma=4.7 eps=3.5

I appreciate if you can explain the reason another interaction set of parameter is chosen for them? were they (EO-BP4) got tuned to reproduce a certain parameter?
Just want to know is there any physical interpretation behind that or not.
thank you so much for your time and response

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