Abstract by Nathan Wohlgemuth
Chemistry and Biochemistry
Development and Application of a Quasiclassical Molecular Dynamics Program (DynSuite)
Direct dynamics provides the ability to examine molecular changes in chemical reactions with time. I will discuss our current efforts to develop and use a C++ ab initio molecular dynamics program (DynSuite) that interfaces with Gaussian 09 that is capable of simulating trajectories along reaction pathways for complex organic and organometallic reactions. This program has several advancements over existing programs, such as are error checking, logging, documentation, and code modularity. We are also in the process of developing a Java based Graphical User Interface that will make DynSuite user friendly.