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States of termini residues #1269

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@VGPReys

Description

@VGPReys

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' !

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CNSImprovements in the CNS engineenhancementImproving something in the codebasem|topoaatopoaa module

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