DirectSimulation should use engine.start/.stop#905
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dwhswenson merged 3 commits intoMar 7, 2020
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I will leave this open for another 24 hours for comment; merging no earlier than Friday afternoon, 5 March. |
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From an email report from a user:
Two problems, both solved in this PR:
ExternalEngine.n_frames_since_startis only set in its.start()method. It should be set (toNone) in__init__.DirectSimulationis not using the.start()and.stop()methods. This didn't matter for OpenMM/toy engine, but does for external engines like Gromacs.NOTE: I would not recommend using
DirectSimulationon external engines.DirectSimulationis mainly useful to get fluxes from toy engine runs or other simulations where you don't want to save trajectory frames. It's better to run a trajectory normally and useTrajectoryTransitionAnalysis.