trjconv
Remove periodic boundary conditions, center molecules, and convert molecular dynamics trajectories to different file formats.
Instructions
Post-process a trajectory: PBC treatment, centering, and conversion.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| pbc | No | mol | |
| tpr | Yes | ||
| output | No | out.xtc | |
| workdir | Yes | ||
| extra_args | No | ||
| trajectory | Yes | ||
| center_group | No | ||
| output_group | No | System |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||