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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

wants to merge 1 commit into from

Commits on Aug 15, 2024

  1. Fix ordering of charges in CHARGE section when using to_prmtop 

    The ordering of the atomic charges in the CHARGE section of the
.prmtop was wrong because we iterated over a dictionary. Now we
excplicitly iterate over the atoms of interchange.topolgy to avoid
this.
    @lukasbaldauf
    lukasbaldauf committed Aug 15, 2024
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