write_md_mdp
Generate a production-grade molecular dynamics MDP parameter file with configurable settings for temperature, pressure, and time steps.
Instructions
Write a conservative production-MD MDP template.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| dt | No | ||
| ref_p | No | ||
| ref_t | No | ||
| nsteps | No | ||
| pcoupl | No | Parrinello-Rahman | |
| tcoupl | No | V-rescale | |
| workdir | Yes | ||
| filename | No | md.mdp |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||