QM/MM simulation of liquid water with an adaptive quantum region.

The simulation of complex chemical systems often requires a multi-level description, in which a region of special interest is treated using a computationally expensive quantum mechanical (QM) model while its environment is described by a faster, simpler molecular mechanical (MM) model. Furthermore, studying dynamic effects in solvated systems or bio-molecules requires a variable definition of the two regions, so that atoms or molecules can be dynamically re-assigned between the QM and MM descriptions during the course of the simulation. Such reassignments pose a problem for traditional QM/MM schemes by exacerbating the errors that stem from switching the model at the boundary. Here we show that stable, long adaptive simulations can be carried out using density functional theory with the BLYP exchange-correlation functional for the QM model and a flexible TIP3P force field for the MM model without requiring adjustments of either. Using a primary benchmark system of pure water, we investigate the convergence of the liquid structure with the size of the QM region, and demonstrate that by using a sufficiently large QM region (with radius 6 Å) it is possible to obtain radial and angular distributions that, in the QM region, match the results of fully quantum mechanical calculations with periodic boundary conditions, and, after a smooth transition, also agree with fully MM calculations in the MM region. The key ingredient is the accurate evaluation of forces in the QM subsystem which we achieve by including an extended buffer region in the QM calculations. We also show that our buffered-force QM/MM scheme is transferable by simulating the solvated Cl(-) ion.

A distributed process for the aerospace industry

In response to significant changes within the aerospace industry during recent years, a new approach is proposed for developing complex products in a globally distributed environment. Current approaches favour collocating project teams, but collocation is often not practical, nor economically justifiable. The Macro Concept is a process whereby products can be developed by globally distributed task teams, managed by a Core team. In the development of this concept, particular attention is paid to the human factors, the product decomposition and the infrastructure that supports the product introduction process in a globalized industry.

Macro - A tool to support distributed MDO

This paper addresses a new way for handling distributed design know as the Macro concept. It is based round the assumption that future design teams will become more distributed in nature as industry exploits the Internet and other integrated communication and data exchange systems. The paper notes that this concept is part of an attack on the problems associated with the total process of Distribute Multi-Disciplinary design and Optimisation. The concepts rely on the creation of distributed self-building and self-organising teams made up from members who are globally distributed. The paper describes both the approach adopted and its implementation in a prototype software system operating over the Internet. In essence the work presented is describing a novel method for implementing a distributed design process which is far from complete but which is producing challenging ideas. © 2000 by Cranfield University.