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choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
http://getyank.org
MIT License
179 stars 70 forks source link

Free energy traces in notebook are wrong #971

Open Lnaden opened 6 years ago

Lnaden commented 6 years ago

The traces have made no sense/are not computed correctly since the SAMS refactor went in, this should be fixed

jchodera commented 6 years ago

@Lnaden was never able to fix this issue, and I am dubious about the utility of this feature anyway, so I'd rather just pull this from the notebooks altogether than continue to spew useless garbage plots into something that is supposed to help people debug what is going wrong with their calculation. That will only confuse people and reflect poorly on us.