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michellab / Sire

Sire Molecular Simulations Framework
http://siremol.org
GNU General Public License v3.0
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Fix Boresch Analytical Correction #420

Closed fjclark closed 1 year ago

fjclark commented 1 year ago

This fixes an error I made when changing the Boresch analytical correction script to be consistent with the new definitions of the force constants (E = kx^2 as opposed to 0.5kx^2).