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Fix ordering of charges in CHARGE section when using to_prmtop #1033

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Fix ordering of charges in CHARGE section when using to_prmtop #1033

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4 changes: 2 additions & 2 deletions openff/interchange/interop/amber/export/_export.py
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Original file line number Diff line number Diff line change
Expand Up @@ -515,8 +515,8 @@ def to_prmtop(interchange: "Interchange", file_path: Path | str):

prmtop.write("%FLAG CHARGE\n" "%FORMAT(5E16.8)\n")
charges = [
charge.m_as(unit.e) * AMBER_COULOMBS_CONSTANT
for charge in interchange["Electrostatics"].charges.values()
atom.partial_charge.m_as(unit.e) * AMBER_COULOMBS_CONSTANT
for atom in interchange.topology.atoms
]
text_blob = "".join([f"{val:16.8E}" for val in charges])
_write_text_blob(prmtop, text_blob)
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