pydft_qmmm.interfaces.openmm.openmm_factory¶
Functionality for building the OpenMM interface.
- pydft_qmmm.interfaces.openmm.openmm_factory.NEEDS_CUTOFF¶
OpenMM nonbonded methods that require a cutoff.
- pydft_qmmm.interfaces.openmm.openmm_factory.PERIODIC¶
OpenMM nonbonded methods that are periodic.
- pydft_qmmm.interfaces.openmm.openmm_factory.SUPPORTED_FORCES¶
OpenMM force classes which can be processed by PyDFT-QMMM currently.
Functions
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Build the interface to OpenMM. |
- pydft_qmmm.interfaces.openmm.openmm_factory.openmm_interface_factory(system, /, forcefield, nonbonded_method='PME', nonbonded_cutoff=14.0, pme_gridnumber=None, pme_alpha=None)[source]¶
Build the interface to OpenMM.
- Parameters:
system (
System) – The system which will be tied to the OpenMM interface.forcefield (
list[str] |str) – The files containing forcefield and topology data for the system.nonbonded_method (
str, default:'PME') – The method for treating non-bonded interactions in OpenMM.nonbonded_cutoff (
float|int, default:14.0) – The distance (\(\mathrm{\mathring(A)^{-1}}\)) at which to truncate close-range non-bonded interactions.pme_gridnumber (
int|tuple[int,int,int] |None, default:None) – The number of grid points to include along each lattice edge in PME summation.pme_alpha (
float|int|None, default:None) – The Gaussian width parameter in Ewald summation (\(\mathrm{nm^{-1}}\)).
- Return type:
- Returns:
The OpenMM interface.