Add HIS(charmm)->HSE(martini22) mapping

marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies

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Add HIS(charmm)->HSE(martini22) mapping #610

Closed pckroon closed 4 weeks ago

pckroon commented 4 weeks ago

So somewhere between v0.7.3 and v0.8.1 the martini22 forcefield lost its HIS block (it got renamed to HSE). Because of this there no longer was a mapping charmm(HIS)->martini22(HIS). The fix here is to add the mapping HIS->martini22(HSE) from the atomistic force fields.

Fixes #567