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Published April 26, 2017 | Version 0.0.4
Software Open

MobleyLab/blues: Version 0.0.4

Authors/Creators

  • 1. @MobleyLab
  • 2. University of California, Irvine

Description

This release fixes a critical bug in OpenMM Simulation generation (see issue #57):

  • Removed lines that explicitly assigns the Simulation to a set GPU Device.
  • Removed the alchemy requirement in the meta.yml (moved to openmmtools).
  • example.py settings revised to give better benchmark timings.

Files

MobleyLab/blues-0.0.4.zip

Files (1.6 MB)

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md5:8206f636580d49c01ee7066c7bed0207
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Additional details

Related works

Is supplement to
https://github.com/MobleyLab/blues/tree/0.0.4 (URL)