What I have learned so far about MDAnalysis and WESTPA

[Divya24B01A0590]

Hello, I have installed MDAnalysis and tested loading and iterating over a sample trajectory. I am currently going through the WESTPA tutorial to understand iterations and trajectory generation.

From my learning so far, a trajectory represents the positions of atoms over time, and an iteration in WESTPA refers to one cycle of running multiple short simulations in parallel.

I also understood that this feature will be mainly useful for researchers who run long WESTPA simulations and want to monitor their progress. My basic understanding of the problem is that users need to know whether an iteration is currently running and how much time it will take to complete, instead of waiting without clear feedback.

Thank you so much, looking forward to it!
@jeremyleung521 @ltchong @nilay-v3rma