Molecular Dynamics Core Package

v2.5.5 September 2025

General Notice

  • This package is built using openeye-orionplatform >=5.1.1, <7, openeye-snowball >=0.26.0, openeye-toolkits >=2023.2.3, openff-toolkit >=0.14.4, <0.15, and parmed ==3.4.4.

Updates

  • Legacy cubes and API points have been removed to upgrade old data formats.

  • Temporary resources are now deleted immediately after use.

Bug Fixes

  • A bug has been fixed that could cause Gromacs to crash when multiple water residue names were present.