Mem Tutorial
Atom 1 (centre) Atom 2 (centre) Joint face in both atoms polyhedra Fig. 3. Voronoi face between two atoms;it lies midway in between Analysis of atom-atom.
Introducing the coordinates in Z-matrix form Objectives study how to introduce the coordinates of a molecule in Z-matrix form.
A simplex nelder mead genetic algorithm for minimizing molecular potential energy function
Standardizer, canonicalization and chemical business rules for structure database handling: US UGM 2008
Crystal Structures
IBM Research © 2006 IBM Corporation Achieving Strong Scaling On Blue Gene/L: Case Study with NAMD Sameer Kumar, Gheorghe Almasi Blue Gene System Software,
Quantum Mechanics in Biology Todd J. Martinez. Quantum Biology Is quantum mechanics necessary for biology? Yes, but mostly for “light” particles… Electrons.
The.pdb file format, and other resources for structural information Topic 5 Chapter 10 & 11, Du and Bourne “Structural Bioinformatics”
BlueGene/L Facts Platform Characteristics 512-node prototype 64 rack BlueGene/L Machine Peak Performance 1.0 / 2.0 TFlops/s 180 / 360 TFlops/s Total Memory.
BlueGene/L Facts
Length-scale Dependent Dislocation Nucleation during Nanoindentation on Nanosized Gold Islands
