Assessment of GAFF and OPLS Force Fields for Urea: Crystal and Aqueous Solution Properties

Molecular simulations such as Monte Carlo, molecular dynamics, and metadynamics have been used to provide insight into crystallization phenomena, including nucleation and crystal growth. However, these simulations depend on the force field used, which models the atomic and molecular interactions, to...

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Veröffentlicht in:	Crystal growth & design 2024-01, Vol.24 (1), p.143-158
Hauptverfasser:	Anker, Samira, McKechnie, David, Mulheran, Paul, Sefcik, Jan, Johnston, Karen
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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