solvate
Fill a molecular box with solvent molecules and update the topology for simulation.
Instructions
Fill a box with solvent and update the topology.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| box | No | ||
| output | No | solv.gro | |
| solvent | No | spc216.gro | |
| workdir | Yes | ||
| topology | Yes | ||
| structure | No | ||
| extra_args | No |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||