Tools for Ab Initio Molecular Dynamics and Simulation Analysis
College: Liberal Arts and Sciences
Award year: 2007-2008
The Martinez group aims to create new, widely disseminated, freely available tools for ab initio molecular dynamics simulations and analysis of the results from these simulations. The dynamics code will be agnostic concerning the electronic structure backend, but presently we are focusing on explicit connections to GAMESS and MolPro. Other natural codes that could be used in this context include NWChem and QChem. New ideas for simulation organization and analysis are proposed which will be incorporated with the ab initio molecular dynamics code in a framework to be called SimManage. Martinez seeks to establish connections with NCSA on similar issues, particularly with the GridChem project, and will work with NCSA's Sudhakar Pamidighantam.