Introducing Molecular Simulation into Undergraduate Numerical Computation Education

Traditional numerical computation courses often emphasize abstract mathematical derivations and algorithmic details, which may limit student engagement. To address this challenge, we present a teaching approach that integrates molecular simulations into an undergraduate numerical computation course for computer science students. In this approach, numerical algorithms are introduced within the context of molecular simulation, providing a concrete application scenario for abstract computational methods. Student feedback suggests generally positive perceptions of the course, particularly in conceptual understanding, computational skills, and interdisciplinary interests. In addition, we compared student performance with that of previous cohorts taught using a traditional approach. Students in the redesigned course achieved higher laboratory scores and slightly improved final examination performance. These results suggest that integrating molecular simulation into numerical computation may enhance student engagement and support the development of computational skills. This approach also provides opportunities for computer science students to explore interdisciplinary applications in molecular sciences.