Add accuracy benchmark showing the effect of various cutoffs on binding free energy

choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

http://getyank.org

MIT License

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Open jchodera opened 9 years ago

jchodera commented 9 years ago

We should check the error induced in computed binding free energies by using CutoffNonPeriodic with various cutoff radii.

Lnaden commented 8 years ago

This should be part of the yank validaiton, whatever we decide to do with that.

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