parameterisation of protonated aspartate (ASH) and histidine (HIE)

marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies

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parameterisation of protonated aspartate (ASH) and histidine (HIE) #412

Closed athar91 closed 2 years ago

athar91 commented 2 years ago

I have experiementally verified protonated amino acids in my protein and martinize2 is giving error for ASH and HIE residues. Do martinize2 have parameterization of protonated states of ASH and HIE, if yes what is the nomenclature. If no, how do we insert parameterization of ASH and HIE?

thanks

fgrunewald commented 2 years ago

@athar91 we're currently working on the neutral AAs. as far as I know the neutral AA definitions are not available yet in martinize2

fgrunewald commented 2 years ago

the data has been made available