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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.
The text was updated successfully, but these errors were encountered:
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.
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
andopenmm_neuraminidase.ipynb
notebooks in the ase examples folder.The text was updated successfully, but these errors were encountered: