Energetic Material Simulations: Advancing the Future Force

摘要

We describe a new extensible software system to perform molecular simulations of energetic materials. A new approach for extensible software development based on an XML description of a program structure and a set of components stored in shared object libraries is described first. A specific example of molecular dynamics simulations for energetic materials is given next and this is finally expanded with the capability to perform molecular packing calculations to show the extensibility and applicability of the system.