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added descriptions to enums
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jrudz committed Feb 27, 2024
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13 changes: 12 additions & 1 deletion simulationworkflowschema/molecular_dynamics.py
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Expand Up @@ -454,7 +454,18 @@ class FreeEnergyCalculationParameters(ArchiveSection):
type=MEnum("alchemical", "umbrella_sampling"),
shape=[],
description="""
Specifies the type of workflow.
Specifies the type of workflow. Allowed values are:
| kind | Description |
| ---------------------- | ----------------------------------------- |
| `"alchemical"` | A non-physical transformation between 2 well-defined systems,
typically achieved by smoothly interpolating between Hamiltonians or force fields. |
| `"umbrella_sampling"` | A sampling of the path between 2 well-defined (sub)states of a system,
typically achieved by applying a biasing force to the force field along a
specified reaction coordinate.
""",
)

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