cgexplore.scram.target_optimisation

cgexplore.scram.target_optimisation(database_path, calculation_dir, target_key, definer_dict, modifiable_terms, forcefield)[source]

Optimise the FF terms based on a target.

Currently, only bond and angle terms can be modified. Additionally, there are set bounds of plus/minus 5 Angstroms/20 degrees for bonds and angles, respectivelly.

Generates a new forcefield database of outputs in the calculation dir. Also adds the properties to the original database.

Parameters:

  • database_path (Path) – Path to the database holding the target entry for optimisation. This will be updated during this function call.

  • calculation_dir (Path) – Path to the calculation directory.

  • target_key (str) – Key of the target entry.

  • definer_dict (dict) – Dictionary of definer terms. Formatting should match the definer dict in systems_optimisation.

  • modifiable_terms (list[str]) – List of modifiable terms. These are keys in the definer dict.

  • forcefield (ForceField) – Forcefield used during original structure generation to collate other details before optimisation.

Return type:

None