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Add DNA.OL24 - #452

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epretti:dna-ol24
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Add DNA.OL24#452
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openmm:mainfrom
epretti:dna-ol24

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@epretti

@epretti epretti commented Sep 4, 2026

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Adds DNA.OL24 now that it is included in the main AmberTools distribution.

Note that it was necessary to create a custom leaprc for the conversion. First, since there are some trailing lines in the .lib file that confuse ParmEd, a fixed version has to be loaded. Second, because the leaprc distributed with Amber loads parameters from ff14SB, it was necessary to include the appropriate leaprc inline and remove the unwanted .lib file imports. As a consequence, the conversion uses this patched leaprc, and the validation uses the original leaprc.

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codecov-commenter commented Sep 4, 2026

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⚠️ Please install the 'codecov app svg image' to ensure uploads and comments are reliably processed by Codecov.

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 84.48%. Comparing base (fb86b91) to head (83bd031).
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Additional details and impacted files
@@           Coverage Diff           @@
##             main     #452   +/-   ##
=======================================
  Coverage   84.48%   84.48%           
=======================================
  Files           5        5           
  Lines         799      799           
=======================================
  Hits          675      675           
  Misses        124      124           

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