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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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TI on AMBER18 pmemd #116

Closed geraili-hosein closed 5 years ago

geraili-hosein commented 5 years ago

Hi, With AMBER18 pmemd on GPU, the MBAR data will be reported on the output file like this: MBAR Energy analysis: Energy at 0.0100 = -7177.9619 in each step that data is outputted. The error when using alchemical_analysis for me is: ERROR: gradient samples have been found for 101 lambdas: but MBAR data has 1: 0.81.

What should I do to resolve that?

Best

davidlmobley commented 5 years ago

Sorry for the delay. You should switch to using alchemlyb.