13 - 18 OCTOBER 2013, ATLANTA, GEORGIA, USA

Molecular Trajectory Projections using Molecular Symmetry

Contributors: 
Kyle Wm. Hall, Peter G. Kusalik, Sheelagh Carpendale
Description
We herein present Radially, Angularly Mapped Trajectory (RAMT) plots. RAMT plots are trajectory traces plotted in terms of angles and radii in projections of 3D simulations based on the underlying symmetry of a chemical species of interest. Trajectory traces can represent average properties and instantaneous configurations in a single visualization. We explain and illustrate the RAMT plot technique in the context of molecular dynamics simulations of two hydroxyl radicals in a solvent.