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GilsonLabUCSD / pAPRika

Advanced toolkit for binding free energy calculations
BSD 3-Clause "New" or "Revised" License
31 stars 14 forks source link

Pymbar update #175

Closed jeff231li closed 2 years ago

jeff231li commented 2 years ago

An update to the analysis modules and environment for pymbar v4.0.1. I've also added another option for the method called mbar-boot, which uses bootstrapping to calculate the uncertainty (builtin pymbar>=4).