vermouth-martinize icon indicating copy to clipboard operation
vermouth-martinize copied to clipboard

Published 20 hours ago • verified publisher icon marrink-lab

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

Open tnozturk opened this issue 2 years ago • 1 comments

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!

tnozturk avatar Jan 09 '23 18:01 tnozturk

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

fgrunewald avatar Jan 14 '23 21:01 fgrunewald