Many molecular simulation methods use force fields to help model and simulate molecules and their behavior in various environments. Force fields are sets of functions and parameters used to calculate the potential energy of a chemical system as a function of the atomic coordinates. Despite the widespread use of force fields, their inadequacies are often thought to contribute to systematic errors in molecular simulations. Furthermore, different force fields tend to give varying results on the same systems with the same simulation settings. Here, we present a pipeline for comparing the geometries of small molecule conformers. We aimed to identify molecules or chemistries that are particularly informative for future force field development because they display inconsistencies between force fields. We applied our pipeline to a subset of the eMolecules database, and highlighted molecules that appear to be parameterized inconsistently across different force fields. We then identified over-represented functional groups in these molecule sets. The molecules and moieties identified by this pipeline may be particularly helpful for future force field parameterization.

许多分子模拟方法使用力场来帮助建模和模拟分子及其在各种环境中的行为。力场是一组函数和参数，用于计算化学系统的势能作为原子坐标的函数。尽管力场被广泛使用，但它们的不足通常被认为会导致分子模拟中的系统错误。此外，在具有相同模拟设置的相同系统上，不同的力场往往会产生不同的结果。在这里，我们提出了一个用于比较小分子构象异构体几何形状的管道。我们的目的是识别对未来力场发展特别有用的分子或化学物质，因为它们表现出力场之间的不一致。我们将我们的流程应用于 eMolecules 数据库的一个子集，并突出显示了在不同力场中参数化不一致的分子。然后，我们确定了这些分子集中过度代表性的官能团。该管道识别的分子和部分可能对未来的力场参数化特别有帮助。