Structural Biology Floes Release Notes

v0.2.0 April 2026

General Notice

  • This package is built using OpenEye-toolkits==2025.2.1, OpenEye-orionplatform==6.8.3, OpenEye-Snowball==0.31.3, and OpenEye-orionmdcore==2.6.1.

Minor Changes

  • The Process X-ray Crystal Structures and Densities Floe has been added to enable WEMD simulation using densities computed from the X-ray crystallographic data as the target density map.

  • An issue has been fixed which terminated a simulation due to superposition errors from large conformational changes (RMSDs greater than 10 Å).

  • Chain alignment for homo-oligomeric proteins has been changed to 1:1 chain mapping.