Feature charged ligands #10
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Charge is detected from input files and the config is checked to ensure that PME is being used.
Turns out this wasn't redundant... Sloppy error which should have been prevented by a test using this functionality. This reverts commit 37de921.
This closes issue #8.
I should really add pre-commit hooks...
Again, need pre-commit hook.
This warned the user if a ligand was charged, but we can now robustly handle charged ligands.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files
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Roy-Haolin-Du
approved these changes
Nov 21, 2024
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Thanks @Roy-Haolin-Du! |
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Description
Add functionality for computing ABFEs with charged ligands via the co-alchemical ion approach.
A number of other branches have been merged prior to this PR, which implemented:
is_equilibratedmethod, which was erroneously removed in 37de921