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Correct naming and docs of NBNxM kernel test input

Berk Hess requested to merge bh-fix-nbnxm-test-file into main

The SPC coordinate input data was reduced, but not to 27 water molecules, as stated in commit bd0ea9a7, but to 81 water molecules. This change corrects the name of the coordinate file and the documentation.

Edited by Berk Hess

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