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TODO for point mutations #72

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szaand opened this issue Jul 15, 2022 · 1 comment

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szaand commented Jul 15, 2022

@JohannesKarwou While investigating peptide ligands, I ran into some issues that could be considered for improvement:

Overall charge between intermediate states can differ (see Charge compensation between intermediate states #71 )
- Maybe compensating via scaling the charge of an ion (sodium, chloride, etc.) could help?
Dihedral parameters are not covered when mutating residues, which are covalently bound to the rest of the peptide ligand (in my case there were two missing dihedrals connecting to the rest of the backbone)

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JohannesKarwou commented Jan 27, 2023

@szaand, thanks for the feedback!
There will be a version supporting point mutations soon (#98), which will be adaptable to peptides as well

JohannesKarwou added the new feature label

JohannesKarwou closed this as completed

aminsagar mentioned this issue

Any examples/documentation about peptide mutations? #114

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