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Preserving the Integrity of Empirical Force Fields

Asuka A Orr¹, Suliman Sharif¹, Junmei Wang²

¹Department of Pharmaceutical Sciences, University of Maryland, Baltimore, Maryland 21201, United States.

Journal of Chemical Information and Modeling

|August 2, 2022

Abstract:

Generalized force fields (FFs) act as extensions to biomolecular FFs to provide a wide coverage of organic molecules. However, their precise application to an arbitrary molecule presents a separate challenge. We show that MATCH assigns different atom types and bonded and nonbonded parameters than CGenFF, and the AM1-BCC charge model, commonly used with GAFF/GAFF2, does not exactly reproduce the performance of the RESP charge model. The results indicate the need for caution when employing FFs to ensure their integrity with respect to their implementation and validation.

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