write_em_mdp
Generate a conservative energy-minimisation MDP template for GROMACS simulations, with configurable integrator and convergence settings.
Instructions
Write a conservative energy-minimisation MDP template.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| emtol | No | ||
| emstep | No | ||
| nsteps | No | ||
| workdir | Yes | ||
| filename | No | em.mdp | |
| integrator | No | steep |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||