An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

Pyzer-Knapp, E.O.; Thompson, H.P.G.; Day, G.M.

doi:10.1107/S2052520616007708

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 5
Changes in hydrogen-bond angles when energy minimized using each of the force fields, averaged over all structures in the validations set.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 72| Part 4| August 2016| Pages 477-487

doi:10.1107/S2052520616007708

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