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@EzryStIago EzryStIago released this 02 Jan 18:17
· 72 commits to main since this release
v0.0.1
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Learn about vigilant mode.

Bug fixes:

Major:

  • Step B's second lambda window wasn't generating IDWS data. BAR estimation failed on that window so the final estimate was off by about half a kcal/mol. StepB run.namd now generates IDWS data correctly.

Minor:

  • Regenerated all sample data to ensure consistency between sample run scripts and sample data.
  • Analyzed the new sample data to generate new sample figures.
  • Replaced relevant figures in the tutorial text to match the new sample data.
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