[Question] How do I inspect the trajectories saved by MultiStateReporter?

[mkrompiec]

How do I visualise trajectories saved by MultiStateReporter? I'm playing with the OpenFE demo, which generates "simulation.nc" and "checkpoint.nc", via MultiStateReporter.

[mkrompiec]

Is it related to https://github.com/choderalab/perses-barnase-barstar-paper/blob/main/scripts/05_analyze/run_make_traj_per_replica.py and #678 ?

[ijpulidos]

@mkrompiec Thanks for your interest in the tools in our ecosystem! It is indeed related to both of those things. We have been lacking on this front for a while, but this is indeed on our roadmap and soon we will be putting the effort to make this easier to do and more integrated in our API. In the meantime, feel free to report any issues with the referenced scripts or API points or bring up specific questions about them. We will try our best to solve them, as possible.

[mkrompiec]

Thank you!