check_metal_params
Scan GROMACS force-field directories or .itp/.ff files for metal atomtypes, reporting sigma/epsilon or MISSING entries before pdb2gmx to prevent metalloprotein topology build failures.
Instructions
Scan a GROMACS force-field directory or .itp/.ff file for metal atomtypes (e.g. ZN, FE) and report sigma/epsilon or MISSING entries.
Run this BEFORE pdb2gmx on any metalloprotein - a missing metal atomtype will kill the topology build.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| metals | No | ZN,FE | |
| ff_path | Yes |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| result | Yes |