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subsampling energies in somd-freenrg #304

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ElSmaele opened this issue Jan 20, 2020 · 0 comments
Open

subsampling energies in somd-freenrg #304

ElSmaele opened this issue Jan 20, 2020 · 0 comments

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@ElSmaele
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Hello, I have been running somd-freenrg calculations I often obtained the following warning when analyzing my results "#WARNING SUBSAMPLING ENERGIES RESULTED IN LESS THAN 50 SAMPLES, CONSIDER RERUN WITHOUT SUBSAMPLE OPTION".
What I understand is that I should run my simulations for a longer time. But I am not quite sure what the subsampling option actually does.

  • how is the statistical inefficiency evaluated?
  • is the subsampling also applied for the MBAR analysis?
  • what are these 50 samples? are they gradient values per lambda or the whole number of gradient values considered for the TI analysis?
    Thank you
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