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IRL2 / nanover-server-py

https://irl2.github.io/nanover-docs/#
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May be able to avoid need for user adding IMD force manually #190

Closed Ragzouken closed 3 months ago

Ragzouken commented 4 months ago

Problem is that forces added after the system is constructed aren't recognised, but it seems we can reinitialise the context after adding it in the runner? https://github.com/IRL2/nanover-protocol/blob/main/python-libraries/nanover-omni/src/nanover/omni/openmm.py#L19-L44

Ragzouken commented 3 months ago

nanover.omni.omm.OpenMMSimulation now does this