Fast parallel algorithms for short-range molecular dynamics
Journal of Computational Physics
Molecular Simulation of Fluids: Theory, Algorithms and Object-Orientation
Molecular Simulation of Fluids: Theory, Algorithms and Object-Orientation
Understanding Molecular Simulation
Understanding Molecular Simulation
First Experiences with Group Projects in CSE Education
Computing in Science and Engineering
Software engineering meets scientific computing: group projects in CSE education
International Journal of Computational Science and Engineering
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Software development is one of the main routine activities in Computational Science and Engineering (CSE). Nevertheless, there is a huge gap between software engineering techniques available and established today in most fields where mainstream software is developed on the one hand and the typical extent of their application in a CSE context on the other hand. CSE curricula often reflect this tendency by not including software engineering topics adequately. This contribution reports experiences with a new course format called “student project” in the CSE master's program at TU München. There, for about half a year, a group of 4-8 students cooperate on a software development project – this time dealing with molecular dynamics. Although it is one objective to get a well performing code, the project's focus is on the consequent application of software engineering and project management practices.