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mosdef-hub / reproducibility_study

Repo for data collection, discussion, etc for a MoSDeF reproducibility study.
MIT License
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Rerun hoomd4 single point energies and write out a relative_error_csv #249

Closed CalCraven closed 11 months ago

CalCraven commented 11 months ago

Reran single point energies with PPPM parameters. waterSPCE: {32x32x32, order=5} ethanolAA:{24x24x24, order-5}