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

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 for

SUBMITTER: Anker S 

PROVIDER: S-EPMC10767702 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature