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Description
Desired feature/enhancement
In Haddock2.X series, we can select the state of termini residues (Charged/Uncharged Nter-Cter)
For now this cannot be performed in haddock3.
Motivation
It is important to be able to control this behavior.
Description
Add new parameters in topoaa
, as molecule parameters, to handle these cases:
[topoaa]
[topoaa.mol1]
charged_nter = true
charged_cter = false
[topoaa.mol2]
charged_nter = false
charged_cter = true
Additional context
Can (should) also be updated for DNA phosphate groups 5' !