Professor Deok-Soo Kim
Voronoi Diagram Research Center/School of Mechanical Engineering
Hanyang University, Seoul, Korea
Unknown Location

Friday, October 30, 2015
11:00 am (CT)
3269 Beckman Institute

Abstract

The geometry of atomic arrangement underpins the structural understanding in many fields. However, a general framework of mathematical/computational theory for modeling the geometry of atomic arrangement does not exist. Here we present ``Molecular Geometry (MG)'' as such a theoretical framework and ``MG Operating System (MGOS)'' which consists of callable functions based on the Voronoi diagram of spherical atoms that implements the MG theory. MG facilitates simpler modeling of molecular structure problems in geometry-centric principle and the MGOS functions can be conveniently embedded in application programs for the efficient and accurate solution of geometric queries involving atomic arrangements. In this talk, we will show how MG/MGOS can be used to enhance VMD/NAMD functions.