generate_pseudo_atoms_def
Generate the pseudo_atoms.def atom registry, listing each atom type with required properties (name, element, mass, charge) to ensure all symbols used in CIF and force field files are defined.
Instructions
Generate pseudo_atoms.def — the atom registry. Every atom-type symbol
that appears in the CIF, in force_field_mixing_rules.def, or in any
molecule .def must be listed here.
Each atoms item must include at minimum: name, chem, mass,
charge. Optional keys with defaults: print=yes, print_as=name,
oxidation=0, polarization=0, b_factor=1.0, radii=1.0,
connectivity=0, anisotropic=0, anisotropic_type='absolute',
tinker_type=0.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| atoms | Yes | ||
| work_dir | Yes | ||
| return_only | No |