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Abfe calculations cannot process charged molecules #1662

@TIAN298

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@TIAN298

When I was using abfe calculation, I'm frustrated when finding out abfe cannot process charged molecules, which significantly limited its application as most ligands are charged. Is there a way to solve this problem?

Below is the output of my log file in abfe calculation:
ValueError: Charged alchemical molecules are not currently supported for solvation free energies. Molecule total charge: 1.

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