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
No labels
0 Comments
You are not logged in. Any changes you make will be marked as anonymous. You may want to Log In if you already have an account.
0 Comments