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Noah Deveaux

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Jul 2026

A refined general AMBER force field for liquid acetonitrile: Development and validation.

GAFF-ACN, a refined general AMBER force field specific for liquid acetonitrile, is introduced aiming for accurately reproducing both the experimental density and static dielectric constant using classical NPT molecular dynamics (MD) simulations. Its parameterization combines a quantum-mechanically derived geometry with...

Noah Deveaux, Benoît Champagne, Tárcius N. Ramos · 0 citations

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