pdb2gmx
Build topology and processed coordinates from a PDB or GRO structure file for molecular dynamics simulations, with customizable force field and water model selection.
Instructions
Build topology and processed coordinates from a PDB/GRO structure.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| ignh | No | ||
| water | No | tip3p | |
| output | No | conf.gro | |
| workdir | Yes | ||
| topology | No | topol.top | |
| structure | Yes | ||
| extra_args | No | ||
| forcefield | No | amber99sb-ildn |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||