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MistreanuIonutCosmin wants to merge 14 commits intomainfrom
openmm_propagator
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initial commit#1
MistreanuIonutCosmin wants to merge 14 commits intomainfrom
openmm_propagator

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@MistreanuIonutCosmin
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boilerplate code. not running yet

@MistreanuIonutCosmin MistreanuIonutCosmin self-assigned this Jun 15, 2025
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Code runs! Results have to be checked

@MistreanuIonutCosmin MistreanuIonutCosmin requested review from andychenbruce and removed request for Alexander-Aghili June 15, 2025 18:33
# Save final state
state = simulation.context.getState(
getPositions=True,
getVelocities=True,
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Are you sure you need velocities? It would increase the filesize by probably about double and I'm not sure anything uses them.

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Its only at the end after the segment completed the run so I don't think its a huge bottleneck. Happy to check the profile though if you are concerned.

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4 participants