Understanding number of bins with RecursiveBinMapper

[Ramon Crehuet]

Dear all,

I have a working system but I do not understand the number of bins westpa is using. This is a fragment of my west.cfg.

      bins:
        type: RecursiveBinMapper
        base:
          type: RectilinearBinMapper
          boundaries:
            - [0,5,240,'inf']
        mappers:
          - type: MABBinMapper
            nbins: [30]
            bottleneck: true
            mab_log: true
            at: [50]
      # end MAB
      # Number walkers per bin
      bin_target_counts: 4

Westpa log says:

16 of 36 (44.444444%) active bins are populated

I do not understand where the 36 come from. I have 3 bins in a RectilinearBinMapper and in the central bin (from 5 to 240) there is a MABBinMapper with 30 bins. To me that makes 33 bins. Where are the 3 ones I am missing?

Thanks for your time and patience.

All the best,

Ramon

[Jeremy Leung]

Hello Ramon,

You have 3 Rectilinear bins + 30 MAB Bins + 1 bottleneck walker bin + 1 leading walker bin + 1 trailing walker bin = 36 bins.

For more information, you can consult the MAB paper (https://doi.org/10.1021/acs.jpca.0c10724).

-- JL

[Ramon Crehuet]

Thanks Jeremy, I was not aware that the 30 MAB bins did not include the bins for the 3 special trajectories: bottleneck, leading and trailing.

Cheers,

Ramon

El dia dimarts, 20 de juny de 2023 a les 18:11:43 UTC+2, jml...@pitt.edu va escriure: