Force fields for the study of biomolecules have been developed in a predominantly organic manner by regular updates over half a century. Together with better algorithms and advances in computer technology, force fields have improved to yield more robust predictions. However, there are also indications to suggest that intramolecular energy functions have not become better and that there still is room for improvement. In this review, systematic efforts toward development of novel force fields from scratch are described. This includes an estimate of the complexity of the problem and the prerequisites in the form of data and algorithms. It is suggested that in order to make progress, an effort is needed to standardize reference data and force field validation benchmarks.

半个多世纪以来，通过定期更新，生物分子研究的力场以有机方式发展起来。加上更好的算法和计算机技术的进步，力场得到了改进，可以产生更可靠的预测。然而，也有迹象表明分子内能量功能并没有变得更好，仍有改进的空间。在这篇综述中，描述了从头开始开发新型力场的系统性努力。这包括对问题复杂性的估计以及数据和算法形式的先决条件。建议为了取得进展，需要努力标准化参考数据和力场验证基准。