Trajectory file sub-sampling script

OpenFreeEnergy / IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts

MIT License

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Closed hannahbaumann closed 3 weeks ago

hannahbaumann commented 1 month ago

We need a script that extracts necessary data from trajectory files:

[ ] Subsampling the trajectories & write them out to XTCs
- Aim to store 20 frames
[ ] Extracting the reduced potential timeseries from the .nc files
- Saved as .npz files for easy storing
[ ] Extracting replica exchange states timeseries
- Allowing for exchange analysis as necessary