cgexplore.utilities.run_optimisation¶
- cgexplore.utilities.run_optimisation(assigned_system, name, file_suffix, output_dir, platform, max_iterations=None, ensemble=None)[source]¶
Run optimisation.
- Parameters:
assigned_system (AssignedSystem) – The system to optimise with force field assigned.
name (str) – Name to use for naming output files. E.g. produces a file {name}_{suffix}_ff.xml in output_dir.
file_suffix (str) – Suffix to use for naming output files. E.g. produces a file {name}_{suffix}_ff.xml in output_dir. Used to define step in process.
output_dir (Path) – Directory to save outputs of optimisation process.
platform (str | None) – Which platform to use with OpenMM optimisation. Options are CPU or CUDA. More are available but may not work well out of the box.
max_iterations (int | None) – Number of iterations to use in optimisation. Can be None, for until convergence is met.
ensemble (Ensemble | None) – Ensemble to get the conformer id from.
- Returns:
A Conformer.
- Return type: