Assessment of GAFF and OPLS force fields for urea : crystal and aqueous solution properties

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Anker, Samira and McKechnie, David and Mulheran, Paul and Sefcik, Jan and Johnston, Karen (2024) Assessment of GAFF and OPLS force fields for urea : crystal and aqueous solution properties. Crystal Growth and Design, 24 (1). 143–158. ISSN 1528-7483 (https://doi.org/10.1021/acs.cgd.3c00785)

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Abstract

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 adequately reproduce relevant material properties for the phases involved. Two widely used force fields, the General AMBER Force Field (GAFF) and the Optimized Potential for Liquid Simulations (OPLS), including several variants, have previously been used for studying urea crystallization. In this work, we investigated how well four different versions of the GAFF force field and five different versions of the OPLS force field reproduced known urea crystal and aqueous solution properties. Two force fields were found to have the best overall performance: a specific urea charge-optimized GAFF force field and the original all-atom OPLS force field. It is recommended that a suitable testing protocol involving both solution and solid properties, such as that used in this work, is adopted for the validation of force fields used for simulations of crystallization phenomena.

ORCID iDs

Anker, Samira ORCID logoORCID: https://orcid.org/0000-0002-2470-4841, McKechnie, David ORCID logoORCID: https://orcid.org/0000-0002-5749-684X, Mulheran, Paul ORCID logoORCID: https://orcid.org/0000-0002-9469-8010, Sefcik, Jan ORCID logoORCID: https://orcid.org/0000-0002-7181-5122 and Johnston, Karen ORCID logoORCID: https://orcid.org/0000-0002-5817-3479;
CORE (COnnecting REpositories)