pydft_qmmm.interfaces.qmmm_pme_openmm package

Submodules

pydft_qmmm.interfaces.qmmm_pme_openmm.openmm_factory module

Functionality for building the QM/MM/PME-hacked OpenMM interface.

pydft_qmmm.interfaces.qmmm_pme_openmm.openmm_factory.pme_openmm_interface_factory(settings)

Build the interface to OpenMM given the settings.

Parameters:

settings (MMSettings) – The settings used to build the OpenMM interface.

Returns:

The QM/MM/PME OpenMM interface.

Return type:

PMEOpenMMInterface

pydft_qmmm.interfaces.qmmm_pme_openmm.openmm_interface module

The QM/MM/PME-hacked OpenMM software interface.

class pydft_qmmm.interfaces.qmmm_pme_openmm.openmm_interface.PMEOpenMMInterface(settings, base_context, ixn_context)

Bases: OpenMMInterface

A software interface wrapping OpenMM functionality.

Parameters:

• settings (MMSettings)

• base_context (openmm.Context)

• ixn_context (openmm.Context)

compute_recip_potential()

Calculate the PME potential grid on the system.

Returns:

A list of electrical potential values (\(\mathrm{a.u.}\;e^{-1}\)) corresponding to each PME grid point.

Return type:

list[float]

pydft_qmmm.interfaces.qmmm_pme_openmm.openmm_utils module

Functionality for performing exclusions and generating State objects.

Module contents

A sub-package for interfacing with the QM/MM/PME-hacked OpenMM.