HIS mapping issue when -ff is set to martini22

marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies

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HIS mapping issue when -ff is set to martini22 #567

Closed tnozturk closed 3 months ago

tnozturk commented 6 months ago

I'm using "martinize with vermouth 0.9.6" version and when the ff flag is set to martini22, for all histidines (resnames are HIS in the input PDB file) mapping errors are being raised and none of them is included in the output file. When the ff flag is set to martini3001, everything works fine. This is not a big problem as most people -I assume- use the martinize python script for Martini 2 models, but just wanted to let you know.

fgrunewald commented 6 months ago

@tnozturk could you post the protein PDB ID and potentially the output? I assume it has something to do with modifications, where we did some recent changes.

pckroon commented 5 months ago

And could you provide the martinize2 screen output as well?