An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation.

ABSTRACT: Force fields (FFs) for molecular simulation have been under development for more than half a century. As with any predictive model, rigorous testing and comparisons of models critically depends on the availability of standardized data sets and benchmarks. While such benchmarks are rather common in the fields of quantum chemistry, this is not the case for empirical FFs. That is, few benchmarks are reused to evaluate FFs, and development teams rather use their own training and test sets. Here we present an overview of currently available tests and benchmarks for computational chemistry, focusing on organic compounds, including halogens and common ions, as FFs for these are the most common ones. We argue that many of the benchmark data sets from quantum chemistry can in fact be reused for eva

SUBMITTER: Kriz K 

PROVIDER: S-EPMC9875315 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature