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MobleyLab / alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations
MIT License
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Fix for when expanded ensemble files don't have samples in all states #93

Closed mrshirts closed 7 years ago

mrshirts commented 7 years ago

Counter was simply omitting the state rather than adding it with N=0. It's OK for one of the files to not have samples in some states as long as at least one file has samples in each state.

davidlmobley commented 7 years ago

Thanks, @mrshirts .