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ASE simulations that don't use OpenMM don't have a simulation class suitable for the OmniRunner #241

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hjstroud opened this issue Sep 16, 2024 · 2 comments · Fixed by #245
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documentation Improvements or additions to documentation enhancement New feature or request

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@hjstroud
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Currently we can run simulations using OpenMM with or without ASE (OpenMMSimulation and ASEOpenMMSimulation, respectively), but we don't have a corresponding ASESimulation class for running simulations using ASE via the OmniRunner. This is relevant for the basic_example.ipynb and openmm_neuraminidase.ipynb notebooks in the ase examples folder.

@hjstroud hjstroud added the enhancement New feature or request label Sep 16, 2024
@hjstroud hjstroud added the documentation Improvements or additions to documentation label Sep 16, 2024
@Ragzouken
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Looking over it, these are examples that deliberately avoid using the runners, instead using NanoverASEDynamics. I think it can be made to work with the Omni runners easily, but I think need to avoid reconstructing the dynamics when resetting.

@Ragzouken Ragzouken mentioned this issue Sep 25, 2024
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@Ragzouken
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Wait for #255

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