try run MBAR using subsampled (decorrelated) trajectory for population estimation and BICePs score calculation

vvoelz / biceps

Bayesian inference of conformational populations

https://github.com/vvoelz/biceps

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try run MBAR using subsampled (decorrelated) trajectory for population estimation and BICePs score calculation #64

Open yunhuige opened 4 years ago

yunhuige commented 4 years ago

Given what we found in the effect of subsampling in the trajectory on the estimation of thermodynamic properties using MBAR, we should try do the same in the BICePs and see the difference. A good starting point could be cineromycin B.