This issue tracks the implementation of MACE-OFF model support for QM internal energy correction in sander QM/MM simulations.
Overview
Integrates the MACE-OFF model to improve energy correction accuracy within the QM/MM framework using sander.
Key Changes
- MACE-OFF model integration for QM energy correction.
- Interface updates for sander to support MACE-OFF IO.
- Comprehensive tests and documentation.
Tracks progress for requests #88-#95.
This issue tracks the implementation of MACE-OFF model support for QM internal energy correction in sander QM/MM simulations.
Overview
Integrates the MACE-OFF model to improve energy correction accuracy within the QM/MM framework using sander.
Key Changes
Tracks progress for requests #88-#95.