IRL2 / nanover-server-rs

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Program closes when the energy of the molecular system gets too high #183

Open rhoslynroebuck opened 1 year ago

rhoslynroebuck commented 1 year ago

This issue can be replicated with the nanotube + methane simulation: the program closes when pulling the methane through the nanotube with a high force scaling.

jbarnoud commented 1 year ago

In the python server, we check for OpenMM exceptions while running the simulation and reset when such an exception is raised. We should do the same thing here, which requires #2.

In the meantime, we can probably reduce the issue by: