md_g01_qualification_vertical
Run a bounded qualification workflow for molecular dynamics simulations, transforming Materials Studio input into LAMMPS and VMD outputs for validation.
Instructions
Run only the bounded G01 MS -> LAMMPS -> VMD qualification workflow.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| dry_run | No | ||
| input_xsd | Yes | ||
| nvt_steps | No | ||
| project_id | Yes | ||
| random_seed | No | ||
| timestep_fs | No | ||
| input_sha256 | No | ||
| projects_root | No | ||
| forcefield_off | No | ||
| forcefield_file | No | ||
| timeout_seconds | No | ||
| confirmation_token | No | ||
| temperature_kelvin | No | ||
| minimization_iterations | No |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||