HR: 1340h
AN: SF13A-0708    [Abstracts]
TI: Interactive Modelling of Molecular Structures
AU: Rustad, J R
EM: jrrustad@ucdavis.edu
AF: Department of Geology, UC Davis One Shields Avenue, Davis, CA 95616 United States
AU: * Kreylos, O
EM: kreylos@cs.ucdavis.edu
AF: Institute for Data Analysis and Visualization, UC Davis One Shields Avenue, Davis, CA 95616 United States
AU: Hamann, B
EM: hamann@cs.ucdavis.edu
AF: Institute for Data Analysis and Visualization, UC Davis One Shields Avenue, Davis, CA 95616 United States
AB: The "Nanotech Construction Kit" (NCK) [1] is a new project aimed at improving the understanding of molecular structures at a nanometer-scale level by visualization and interactive manipulation. Our very first prototype is a virtual-reality program allowing the construction of silica and carbon structures from scratch by assembling them one atom at a time. In silica crystals or glasses, the basic building block is an SiO4 unit, with the four oxygen atoms arranged around the central silicon atom in the shape of a regular tetrahedron. Two silicate units can connect to each other by their silicon atoms covalently bonding to one shared oxygen atom. Geometrically, this means that two tetrahedra can link at their vertices. Our program is based on geometric representations and uses simple force fields to simulate the interaction of building blocks, such as forming/breaking of bonds and repulsion. Together with stereoscopic visualization and direct manipulation of building blocks using wands or data gloves, this enables users to create realistic and complex molecular models in short amounts of time. The NCK can either be used as a standalone tool, to analyze or experiment with molecular structures, or it can be used in combination with "traditional" molecular dynamics (MD) simulations. In a first step, the NCK can create initial configurations for subsequent MD simulation. In a more evolved setup, the NCK can serve as a visual front-end for an ongoing MD simulation, visualizing changes in simulation state in real time. Additionally, the NCK can be used to change simulation state on-the-fly, to experiment with different simulation conditions, or force certain events, e.g., the forming of a bond, and observe the simulation's reaction. [1] http://graphics.cs.ucdavis.edu/~okreylos/ResDev/NanoTech
DE: 3900 MINERAL PHYSICS
SC: Special Focus: Advances in Data Acquisition, Management, Analysis and Display [SF]
MN: 2004 AGU Fall Meeting