OpenMM Protocol Settings
========================

.. _openmm protocol settings api:

This page documents the Settings classes used by OpenMM-based Protocols.

Details on which of these Settings classes are used by a given Protocol
can be found on the individual Protocol API reference documentation pages:

* :ref:`OpenMM Absolute Solvation Free Energy <afe solvation protocol api>`
* :ref:`OpenMM Relative Free Energy <rfe protocol api>`
* :ref:`OpenMM Molecular Dynamics Protocol <md protocol api>`


Shared OpenMM Protocol Settings
-------------------------------

The following are Settings clases which are shared between multiple
OpenMM-based Protocols. Please note that not all Protocols use these
Settings classes.


.. module:: openfe.protocols.openmm_utils.omm_settings

.. autopydantic_model:: IntegratorSettings
   :model-show-json: False
   :model-show-field-summary: False
   :model-show-config-member: False
   :model-show-config-summary: False
   :model-show-validator-members: False
   :model-show-validator-summary: False
   :field-list-validators: False
   :inherited-members: SettingsBaseModel
   :member-order: bysource

.. autopydantic_model:: MDOutputSettings
   :model-show-json: False
   :model-show-field-summary: False
   :model-show-config-member: False
   :model-show-config-summary: False
   :model-show-validator-members: False
   :model-show-validator-summary: False
   :field-list-validators: False
   :inherited-members: SettingsBaseModel
   :member-order: bysource

.. autopydantic_model:: MDSimulationSettings
   :model-show-json: False
   :model-show-field-summary: False
   :model-show-config-member: False
   :model-show-config-summary: False
   :model-show-validator-members: False
   :model-show-validator-summary: False
   :field-list-validators: False
   :inherited-members: SettingsBaseModel
   :member-order: bysource

.. autopydantic_model:: OpenMMEngineSettings
   :model-show-json: False
   :model-show-field-summary: False
   :model-show-config-member: False
   :model-show-config-summary: False
   :model-show-validator-members: False
   :model-show-validator-summary: False
   :field-list-validators: False
   :inherited-members: SettingsBaseModel
   :member-order: bysource

.. autopydantic_model:: OpenFFPartialChargeSettings
   :model-show-json: False
   :model-show-field-summary: False
   :model-show-config-member: False
   :model-show-config-summary: False
   :model-show-validator-members: False
   :model-show-validator-summary: False
   :field-list-validators: False
   :inherited-members: SettingsBaseModel
   :member-order: bysource

.. autopydantic_model:: OpenMMSolvationSettings
   :model-show-json: False
   :model-show-field-summary: False
   :model-show-config-member: False
   :model-show-config-summary: False
   :model-show-validator-members: False
   :model-show-validator-summary: False
   :field-list-validators: False
   :inherited-members: SettingsBaseModel
   :member-order: bysource

.. autopydantic_model:: OpenMMSystemGeneratorFFSettings
   :model-show-json: False
   :model-show-field-summary: False
   :model-show-config-member: False
   :model-show-config-summary: False
   :model-show-validator-members: False
   :model-show-validator-summary: False
   :field-list-validators: False
   :inherited-members: SettingsBaseModel
   :member-order: bysource

.. autopydantic_model:: ThermoSettings
   :model-show-json: False
   :model-show-field-summary: False
   :model-show-config-member: False
   :model-show-config-summary: False
   :model-show-validator-members: False
   :model-show-validator-summary: False
   :field-list-validators: False
   :inherited-members: SettingsBaseModel
   :member-order: bysource


Shared MultiState OpenMM Protocol Settings
------------------------------------------

Protocol Settings shared between MultiState simulation protocols.

These currently include the following Protocols:

* :ref:`OpenMM Absolute Solvation Free Energy <afe solvation protocol api>`
* :ref:`OpenMM Relative Free Energy <rfe protocol api>`


.. autopydantic_model:: MultiStateOutputSettings
   :model-show-json: False
   :model-show-field-summary: False
   :model-show-config-member: False
   :model-show-config-summary: False
   :model-show-validator-members: False
   :model-show-validator-summary: False
   :field-list-validators: False
   :inherited-members: SettingsBaseModel
   :member-order: bysource

.. autopydantic_model:: MultiStateSimulationSettings
   :model-show-json: False
   :model-show-field-summary: False
   :model-show-config-member: False
   :model-show-config-summary: False
   :model-show-validator-members: False
   :model-show-validator-summary: False
   :field-list-validators: False
   :inherited-members: SettingsBaseModel
   :member-order: bysource