Skip to content

Bugfix: Corrected sign on gradients.

Latest
Latest
Compare
Choose a tag to compare
@seamm seamm released this 07 May 13:33
2024.5.7
47875b0
This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Learn about vigilant mode.
  • OpenBabel calls "forces" "gradients", so needed to take the negative to get the actual gradients.
Assets 2