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Fix non-neutral TIP3P water charges#55

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timbernat merged 3 commits intomainfrom
tip3p-fix
Mar 12, 2026
Merged

Fix non-neutral TIP3P water charges#55
timbernat merged 3 commits intomainfrom
tip3p-fix

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@timbernat
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@timbernat timbernat commented Mar 12, 2026

Description

Correct charge typo (-0.843 esu vs correct -0.834 esu) on oygen atom in prepackaged TIP3P water SDF.

Reference info for bonds, angles, and charges for TIP3P water can be found in LAMMPS docs

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Fix charge typo (in SDF and generator function)
  • Repackage pre-made TIP3P
  • Write tests to check charg

Status

  • Tests pass

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codecov-commenter commented Mar 12, 2026

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

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❌ Patch coverage is 83.33333% with 1 line in your changes missing coverage. Please review.
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@timbernat timbernat merged commit 6c23546 into main Mar 12, 2026
3 of 4 checks passed
@timbernat timbernat deleted the tip3p-fix branch March 12, 2026 04:15
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2 participants