md_preflight
Validates PDB/mmCIF structures, detects metal sites, and checks force-field metal parameters to return GO or NO-GO before MD simulations.
Instructions
MD pre-flight gate for a structure: PDB/mmCIF validation + metal-site detection + force-field metal parameter check. Returns GO or NO-GO with blocking issues. Treat NO-GO as a hard stop before any GPU/MD launch.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| ff_dir | No | ||
| pdb_path | Yes |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| result | Yes |