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Hello everyone,
I am new to GROMACS and I am trying to build a model for an isotactic polypropylene (iPP) melt containing huntite, and later other mineral fillers as well. Huntite is basically carbonate ions along with magnesium and calcium cations with its formula being Mg3Ca(CO3)4
For the polymer, I chose the L-OPLS force field. For the mineral phase, I was considering using the Interface Force Field (IFF), since it is designed to be compatible with OPLS-AA-type force fields for organic/inorganic interfaces.
My difficulty is that I could not find a ready-made IFF model for huntite (of course since it is a really niche material), and I am unsure how to treat the Mg/Ca carbonate mineral correctly, also i’m not sure for the oxyanion partial charges, so i would appreaciate some help with this.
Does this sound like a reasonable force-field strategy? If not, what would you recommend as the most defensible approach for simulating an iPP/huntite melt in GROMACS?
Any advice on how to parameterize huntite, validate the mineral model, or combine it safely with L-OPLS would be very helpful. I’m a bit afraid that this is a stretch for a beginner but i would really like such a chapter on my phd hehe. Any advice at all would be more than welcome.
Eva!