QMMM

class qmhub.QMMM(mode, driver=None, cwd=None)

QMHub python module

__init__(mode, driver=None, cwd=None)

Creates the QMHub module with the I/O mode, cwd, and driver.

Parameters:

• mode (str)

• driver (str, optional)

• cwd (str, optional)

setup_simulation(protocol='md', **kwargs)

Prepares a simulations with given protocols.

Parameters:

protocol (str, optional) – md is molecular dynamics.`mts` is multiple time step molecular dynamics, where multiple steps of molecular simulation are made between each quantum mechanical step. Default is md.

build_model(switching_type=None, cutoff=None, swdist=None, pbc=None)

Creates a model to store atome positions and charges, takes several options with defaults of None.

Parameters:

• switching_type (optional)

• cutoff (optional)

• swdit (optional)

• pbc (optional)

add_engine(engine, name=None, group_name=None, cwd=None, options=None)

The engine to model atom positions and charges. Default engine name is engine.

Parameters:

• engine ()

• name (str, optional)

• group_name (str, optional)

• cwd (str, optional)

• options (str, optional)

return_results(output=None)

Prints the simulation energy figures and energy gradient base on current simulations.

Parameters:

output (str, optional)