Autodesk / Autodesk/molecular-design-toolkit
QM/MM
Open
- Dominant language
- Python
- Stars
- 174
- Forks
- 37
- PR merge metrics
- No merged PRs in 30d
Description
Covalent, electrostatic, mechanical needed (initial NWChem targets)
Contributor guide
Research direction
The issue names QM/MM support and initial NWChem targets but does not identify files, tests, or entry points. Start by locating existing quantum-chemistry and molecular-mechanics integration, then clarify the intended covalent, electrostatic, and mechanical approaches and define tests for the initial NWChem targets.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 15/100