protex.testsystems.load_charmm_files

protex.testsystems.load_charmm_files(psf_file: str, crd_file: str, para_files: list[str], boxl: float = None)

Read data from CHARMM files into OpenMM objects.

Parameters:

• psf_file (str) – Path to the psf file.

• crd_file (str) – Path to the crd file.

• para_files (list[str]) – Paths to the toppar files.

• boxl (float = None) – The box length in Angstrom. If None, it gets calculated from the crd.

Return type:

psf, crd, params in OpenMM format.