protex.testsystems.generate_hpts_system

protex.testsystems.generate_hpts_system(psf_file: str | None = None, crd_file: str | None = None, restart_file: str | None = None, constraints: str | None = None, boxl: float = 48.0, para_files: list[str] | None = None, coll_freq: int = 10, drude_coll_freq: int = 100, dummy_atom_type: str = 'DUMH', dummies: list[tuple[str, str]] = [('IM1', 'H7'), ('OAC', 'H'), ('HPTS', 'H7')], use_plugin: bool = True, ensemble='nVT')

Set up a solvated and parametrized system for IM1H/OAC/HPTS.