write_npt_mdp
Generate a conservative NPT equilibration MDP template for GROMACS simulations. Configure temperature and pressure coupling parameters.
Instructions
Write a conservative NPT equilibration 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 | npt.mdp |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||