Fix/improper section #503
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Fix/improper section #503
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added 2 commits
November 6, 2024 16:00
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the changed snippet could also be an own method instead of adding to to parse_dihedrals() |
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Does it? The gromacs topology expects improper dihedrals to be in the Or by "section" do you mean only for internal use in the kimmdy topology class? |
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would be nice to make use of a improper section. it exists as keyword in the top parsing but is not really used.
A topology from parmed (converted openmm topology) had only dihedral type 1 and putting dihedral and improper in separate sections would be a fast way to parse it properly.