Fix energy breakdown simulation by creating new integrator#29
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Create a new LangevinIntegrator when recreating the simulation for force group energy breakdown, since the original integrator is already bound to the first simulation's context.
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Summary
Fixed a bug in
get_energy_breakdown()where the simulation was being recreated with a stale integrator that was already bound to a previous context, causing errors.Changes
LangevinIntegratorinstance before recreating the simulation with force groupsDetails
When recreating a simulation with force groups enabled, OpenMM requires a new integrator instance because the previous integrator is already bound to the old simulation's context. Reusing the same integrator object would cause context binding conflicts. This fix ensures each simulation gets its own independent integrator.