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.

中文翻译：

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保持经验力场的完整性

广义力场 (FF) 作为生物分子 FF 的扩展，可广泛覆盖有机分子。然而，它们对任意分子的精确应用提出了单独的挑战。我们表明 MATCH 分配了与 CGenFF 不同的原子类型以及键合和非键合参数，并且通常与 GAFF/GAFF2 一起使用的 AM1-BCC 电荷模型并不能完全重现 RESP 电荷模型的性能。结果表明，在使用 FF 时需要谨慎，以确保其实施和验证的完整性。