Computational molecular science (CMS) encompasses the fields of quantum chemistry, materials science, and biomolecular simulation, including both atomistic and coarse-grained models — ranging from classical molecular dynamics to quantum mechanics and the hierarchy of models in between.
CMS has provided unprecedented levels of insight into a wide range of chemical, biological, and soft matter and solid-state phenomena. Today tens of thousands of chemists, biologists, physicists, and geologists worldwide make use of the software the CMS community has produced. While these scientists strive globally to address vital questions in their fields, CMS software development faces daunting software obstacles of its own, as well as new opportunities.
The CMS community shares many of the software challenges faced by other fields of computational sciences. CMS has a long history of code development, resulting in difficult-to-maintain legacy software. This software, in turn, cannot easily participate in advances in both computing hardware and software design. In addition, CMS graduate students and post-doctoral researches often have little formal training in constructing these large programs.