ms_pack_periodic_aqueous_nacl
Prepare periodic aqueous NaCl slab cells by packing exact SPC/E water and ion counts with audited integrity for molecular simulations.
Instructions
Pack exact SPC/E water and NaCl counts into an audited periodic slab cell.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| dry_run | No | ||
| ion_model | Yes | ||
| output_slot | Yes | ||
| random_seed | Yes | ||
| water_count | Yes | ||
| water_model | Yes | ||
| input_sha256 | Yes | ||
| sodium_count | Yes | ||
| chloride_count | Yes | ||
| idempotency_key | Yes | ||
| max_total_atoms | Yes | ||
| timeout_seconds | No | ||
| project_directory | Yes | ||
| confirmation_token | No | ||
| input_periodic_structure | Yes | ||
| packmol_tolerance_angstrom | Yes | ||
| required_final_formal_charge_e | Yes | ||
| normal_boundary_clearance_angstrom | Yes |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||