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

marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies

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

Open tnozturk opened 1 year ago

tnozturk commented 1 year ago

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 commented 1 year ago

@tnozturk martini22 currently doesn't support protonation at least in martinize2