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How to protonate a GLU with martinize2 if the ff is set to martinize22? #496

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tnozturk opened this issue Jan 9, 2023 · 1 comment
Open

How to protonate a GLU with martinize2 if the ff is set to martinize22? #496

tnozturk opened this issue Jan 9, 2023 · 1 comment
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bug data easy One banana problem user not dev raised issue

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@tnozturk
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tnozturk commented Jan 9, 2023

For martinize3001, to protonate a GLU, changing the residue name in the input pdb file works. But for -ff martini22, it seems to fail. I tried using -mutate GLU122:GLH or GLUP, that also didn't work. Is there an easy way for users to modify Mappings to make GLH work? Thank you!
@fgrunewald
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@tnozturk martini22 currently doesn't support protonation at least in martinize2

@fgrunewald fgrunewald added data user not dev raised issue labels Jan 14, 2023
@pckroon pckroon added bug easy One banana problem labels Jan 23, 2023
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@pckroon @tnozturk @fgrunewald