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Notes

General updates

  • Bug in Toolkit since 0.10.1 would have caused waters parameterized by Sage to get AM1BCC charges

    • This change was introduced in #1036, which was merged Aug 13, shortly before the Sage release (Aug 16 2021). The change didn't make it into a stable release until toolkit version 0.10.1, on October 26.

      So the Sage fitting should be unaffected. But users using OFFTK 0.10.1 or 0.10.2 would have been getting AM1BCC water when they should have been getting TIP3P.

Individual updates

  • JW

    • Will make 0.10.3 release today, see above

    • Working on vsite tests

    • Looking for bespoke beta testers (Thanks for help with the release JH, SB, MT!)

    • F@H planning

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