This system links sophisticated graphical user interfaces, data sources, computational and modeling tools, and other distributed computational resources into an integrated system to make decisions and solve urgent environmental problems. The code demonstrated here is an ab-initio method, requiring no input parameters and calculating the quantum mechanical interactions within the local density approximation in the crystal solid. The researchers are using an advanced genetic algorithm coupled with traditional molecular dynamics to simulate grain boundaries in metallic systems. This is a new technology that facilitates computer-aided design of intelligent materials using modern theoretical descriptions of systems at the atomic level. Their algorithm allows a person to use virtual reality to explore large atomic systems containing thousands of atoms on time scales comparable to those accessible by the real world.
Traditional methods allow large systems to be studied, but only for unrealistic time scales.
Distributed Sequence Analysis Msearch is a powerful sequence comparison and alignment tool designed to run on any parallel computer or workstation that supports release 3.3 of the PVM message passing system. The researchers are using Msearch to compare all pairs within a group of categorized protein sequences. These comparisons are used to identify related sequences and to create unique subsets of sequences for specialized purposes, such as multiple sequence alignments and the study of biochemical properties. They are studying the comparisons of several sets of sequences from the Brookhaven Protein Data Bank, and using statistical methods, they are visualizing how the observed distribution differs from the theoretical random-model distribution. All rights reserved.