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Fix GFNFF SHAKE handling#1401

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Ehsanam1773 wants to merge 3 commits intogrimme-lab:mainfrom
Ehsanam1773:main
Open

Fix GFNFF SHAKE handling#1401
Ehsanam1773 wants to merge 3 commits intogrimme-lab:mainfrom
Ehsanam1773:main

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@Ehsanam1773
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@thfroitzheim
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Please do not change the layout of the code, as this will otherwise be very hard to compare in the Github diff.

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