normal Hydroxyl ions parameters

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2 months 3 weeks ago #9507 by shalinijr
Hydroxyl ions parameters was created by shalinijr
Hi,

I am modeling a system which contains a mixture of water and alkali hydroxides. (LiOH/KOH/NaOH). I was could find parameters for Na+ and K+. Are there parameters for OH- ions and Li+ ions in Martini v2.0 or 3.0?

Thanks,

Shalini

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1 month 3 weeks ago #9519 by riccardo
Replied by riccardo on topic Hydroxyl ions parameters
I'm not aware of K+ or OH- parameters in either ff version. For Martini 2, there might be some parameters around so it might just be my limited knowledge (more likely for K+). For Martini 3, I'm pretty sure no parameters are available - maybe you can parametrize some models for these ions in Martini 3? If so, I would start by thoroughly checking the Supp. Info of the Martini 3 paper (Nat Methods 2021) that contains plenty of info on ions.

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1 month 3 weeks ago #9522 by shalinijr
Replied by shalinijr on topic Hydroxyl ions parameters
Thank you for your reply. There are parameters for Na+, K+ and Cl- in Martini 3.0. For the rest, we will look into parametrizing those in accordance with the Martini 3 principles.

Regards,

Shalini

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