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Improved checks to sequential parameters in OpenMM simulation schedules #2

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timbernat opened this issue Nov 17, 2023 · 0 comments
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timbernat commented Nov 17, 2023

Have documented a handful of issues with loading of serialized States and systems in the sequential openmm simulation runner that need to be resolved:

  • Ensemble-specific system force parameters (namely Barostats) are propogated where they shouldn;t be (e.g. a schedule which specifies NPT -> NVT will actually end up being run as
  • Currently no check for when prior state is empty / invalid upon read
  • No protocol for interruption if a simulation fails along the schedule
  • Integrators are currently not being serialized to XML as part of openmmtools.serialization, nor are they supported by SimulationPaths; plan to incorporate these into the workflow templates
@timbernat timbernat added bug Something isn't working planned-feature Changes or additons which are planned by the developer(s) labels Nov 17, 2023
@timbernat timbernat self-assigned this Nov 17, 2023
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