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Published 20 hours ago • verified publisher icon choderalab

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

Open mkrompiec opened this issue 1 year ago • 3 comments

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 avatar Sep 21 '23 18:09 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 https://github.com/choderalab/openmmtools/issues/678 ?

mkrompiec avatar Sep 21 '23 19:09 mkrompiec

@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.

ijpulidos avatar Sep 21 '23 19:09 ijpulidos

Thank you!

mkrompiec avatar Sep 21 '23 21:09 mkrompiec