md_msi2lmp_preflight
Validate CAR/MDF files, forcefield class, and parameter file prior to msi2lmp conversion to catch issues early and ensure accurate simulation inputs.
Instructions
Validate the CAR/MDF pair, forcefield class, and explicit msi2lmp parameter file before conversion.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| car_path | Yes | ||
| mdf_path | No | ||
| forcefield_file | No | ||
| forcefield_class | No | I |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||