endstate_correction.simulation.charmm.EndstateCorrectionCHARMM

class endstate_correction.simulation.charmm.EndstateCorrectionCHARMM(top: AMBERTopology | CHARMMTopology, env: Literal['complex', 'waterbox', 'vacuum'], ml_atoms: List[int], protocol: BSSProtocol, name: str = 'endstate_correction', work_dir: str = './', potential: str = 'ani2x', implementation: Literal['nnpops', 'torchani'] = 'nnpops', interpolate: bool = True)[source]

Bases: EndstateCorrectionBase

Methods

`get_initial_coordinates`
`get_integrator`
`get_mm_topology`
`get_simulation`
`get_trajectory`
`get_xyz`
`set_trajectory`
`start`