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marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies
Apache License 2.0
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Correct the version check in Molecule.remove_interaction #484

Closed pckroon closed 1 year ago

pckroon commented 1 year ago

Fixes #483

I need a facepalm emoji

pckroon commented 1 year ago

Did I get the gist right, that essentially vermouth did not remove interactions based on the specific version but just the first it found?

Not quite. It would remove the first interaction it found, IF it had a version that is not 0.

fgrunewald commented 1 year ago

@pckroon it is a mystery that this didn't break anything. I wonder if the ff files are written to circumvent this problem. It will be interesting to see if this breaks anything polyply related. I'll test this real quick. Can you hold off with merging for a sec