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Published 20 hours ago • verified publisher icon openforcefield

Provide provenance info for ion parameters

Open j-wags opened this issue 5 years ago • 3 comments

@slochower noticed that there is no record of where the monovalent ion paramters come from in this line of FFs. He suggested that they probably come from Jeong and Cheatham. Let's:

  1. Confirm that these are our ion parameters
  2. Modify the 1.0.0 release notes to indicate as much.

j-wags avatar Sep 03 '19 18:09 j-wags

I spot checked Na⁺ and Cl- and they match frcmod.ionsjc_tip3p distributed with AMBER18. I have not further investigated, yet.

slochower avatar Sep 03 '19 18:09 slochower

I believe i took these from the Jeong-Cheatham parameters, specifically that file. But it's worth checking -- I probably documented it in a pull request somewhere but cannot easily find it.

davidlmobley avatar Sep 03 '19 21:09 davidlmobley

That looks correct to me. I suggest this is documented somewhere (I didn't think to search PRs, or at least, I'm not sure if GitHub default searches in PR comments) as I spent a little while this morning trying to find their origin (and we should be completely transparent about this).

slochower avatar Sep 03 '19 21:09 slochower