Fix #558 by inverting the link logic generating charged backbone charge dummy exclusions for polarizable forcefields #583
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…ge dummy exclusions for polarizable forcefields
fgrunewald
reviewed
Apr 5, 2024
| [ link ] | ||
| resname $protein_resnames | ||
| [ exclusions ] | ||
| BB {"atype": "Qd|Qa"} XX {"atomname": "SCP|SCN"} |
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@pckroon uhhh this works? I didn't know you could make the atomname attribute a variable as will. You know that this changes the whole game of making links?
Is this general?
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Apparently it works. There's no magic code to make this possible even, so yes, it's general. Not sure how you would deal with the case where any atomname is acceptable though.
fgrunewald
approved these changes
Apr 11, 2024
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Turns out those exclusions were missing from elnedyn22p completely as well...