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Printout: total w/o Gsasa/hb #1185

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haneug opened this issue Feb 6, 2025 · 0 comments

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haneug commented Feb 6, 2025

When using the ALPB or the GBSA solvation models the printout "total w/o Gsasa/hb" is a bit misleading since it also includes Gshift.

Therefore this printout should be changed to something like: "total w/o Gsasa/hb/Gshift"

This should be changed in the xtb calculator as well as in the gfnff calculator.

haneug added the enhancement label

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