Question about BPTI example trajectories

[yhpengtu-rgb]

Hi molPX team,

Thanks for providing the example data! I noticed the three BPTI files (c-alpha_centered.stride.1000.halved.xtc, c-alpha_centered.stride.1000.reversed.xtc, c-alpha_centered.stride.1000.xtc) and the note:

"The trajectory has been duplicated and shortened to provide a mock-trajectory set and be able to deal with lists of trajectories of different lengths."

Could you clarify a few points?

Are these files sampled uniformly from the original 1 ms BPTI trajectory?

If yes, what is the sampling interval / stride used?

This will help us understand the example data better and use it correctly in tutorials or experiments.

[gph82]

Hi, thanks for getting in touch.

This repository is currently unmaintained so I strongly recommend not to base any tutorials or experiments on it.

The same applies to the example data, included solely to support the original demonstrations at the time.

You’re welcome to follow the repo for updates in the development status, but these are unlikely in the near term.

I am afraid I can't provide more details at the moment.

Best of luck with your projects!