Paper Citing NAMD - Abstract
Reeves, Melissa S.; Whitnell, Robert M.
New Computational Physical Chemistry Experiments: Using POGIL Techniques with ab Initio and Molecular Dynamics Calculations
ADDRESSING THE MILLENNIAL STUDENT IN UNDERGRADUATE CHEMISTRY, 1180:71-90, 2014
A framework for physical chemistry experiments in the POGIL (Process Oriented Guided Inquiry Learning) method is applied to the development of two computational chemistry experiments. Each experiment focuses on developing student understanding of a concept that receives considerable exposure in previous classes: the nature of a valence electron (through molecular orbital calculations) and the significance of short-range forces in the properties of a liquid (through molecular dynamics calculations). The experiments further focus on developing process skills that are important as students transition from the physical chemistry course to graduate school or industry employment. These experiments are designed to be accessible to instructors with few resources or computational experience. Testing of these experiments with the authors' students and with faculty in workshops demonstrate an interesting set of lessons, from how students approach the experiment and their learning of the techniques and concepts, to how instructors adapt to the use of tools that are outside their sphere of knowledge.
