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  • components
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      • Component
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      • ExplicitMoleculeComponent
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  • settings
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      • BaseForceFieldSettings
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      • Settings
      • SettingsBaseModel
      • ThermoSettings
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  • tokenization
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  • utils
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  • API docs
  • settings

models#

Pydantic models used for storing settings.

Classes

BaseForceFieldSettings

Base class for ForceFieldSettings objects

OpenMMSystemGeneratorFFSettings

Parameters to set up the force field with OpenMM ForceFields

Settings

Container for all settings needed by a protocol

SettingsBaseModel

Settings and modifications we want for all settings classes.

ThermoSettings

Settings for thermodynamic parameters.

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settings

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BaseForceFieldSettings

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