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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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Error bar estimation #98

Closed AlexanderWi closed 7 years ago

AlexanderWi commented 7 years ago

Dear all, I am using alchemical free energy tools to calculate the relative binding free energy in Gromacs. I mainly use Thermodynamic Integration, and I was wondering how the error bar is estimated there? Which method is applied to do so? Thanks Alex

davidlmobley commented 7 years ago

Integration is done via the trapezoid method, and it's just standard analytical error propagation of the uncertainty estimate at each lambda point into the overall free energy estimate.