Add feature to automatically select the alchemical ion with largest distance - #1257
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evohringer wants to merge 2 commits into
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Add feature to automatically select the alchemical ion with largest distance#1257evohringer wants to merge 2 commits into
evohringer wants to merge 2 commits into
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This feature becomes more important when using the SAMS protocol, because the obtained free energy becomes dependent on the position of the alchemical ion for host-guest systems.
In general, it is a very minor change and should not affect the rest of the package.
Further details can be find in this ChemRXiv preprint and will be available soon in JCIM.