Nanotech modeling does Windows,
but 1-size software does not fit all

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Oct. 15, 2002 — Microsoft Windows is now compatible with one of the best-selling computer modeling (CM) suites, which are among the most important nanotechnology R&D lab tools. But some nanotech experts are less than impressed.

CM software is used to create models of structures down to the molecular level and produce simulations, graphics and analyses. One of the leading CM suites, Materials Studio (MS) from Accelrys Inc., added the ability to run under Windows recently.

Roger Smith, of Loughborough University’s Mathematical Sciences department, isn’t excited about the Windows interface. He prefers Unix, Linux and Mac OS. “Big parallel codes do not run easily under Windows,” Smith said.

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But more importantly, he said, no software “can model all nanoscale problems.” It’s more crucial, Smith said, to have “a good grasp of the basic science and the computing” and to have multidisciplinary teams, “rather than specific software packages.”

When it comes to CM software, small tech researchers and businesses can choose among commercial suites and free packages like Protein Explorer and RasMol.

Epigem Ltd. of Redcar, England, a developer and manufacturer of polymer-based microengineering products, uses CM software as a marketing aid to show prototypes. Tim Ryan, the company’s managing director, said such uses “save time and therefore money.”

A Windows interface “would be helpful” because of its “familiarity,” said David Wood, a reader in the School of Engineering at the University of Durham. But it wouldn’t influence any purchase. “Accuracy, flexibility, ease of use, backup and cost would come first,” he said. “Any engineer should be able to work software without Windows.”

MS suites are modular, which means they contain various products, with each performing different calculations or simulations. Users buy only those products they need, said Steve Warde, Accelrys’ European director of marketing communications. Tight integration ties the components into a single product and users may add extra modules as needed.

Prices range from a few thousand dollars for the basics, “to hundreds of thousands of dollars for packages with high-end capabilities,” Warde said.

The price of MS has “remained relatively consistent” for several years,” he added. “That’s because the costs of employing our scientists and software developers have not declined. Now, however, the overall cost of accessing this technology is going down because the computers you need to run the calculations are cheaper.”

And the suites’ increased modularity is another reason. “The more modular the system, the easier it is to buy only those functions you need.” Further lowering the cost, Accelrys offers computer modeling by contract for small tech companies.

“We have made a major investment over the past few years in developing Materials Studio,” Warde said. “Naturally, we did not enter into this (adding a Windows interface) without extensive market research.” He said a great deal of positive feedback for doing so came from industrial users. “They saw this as the right long-term move for the technology.”

Although use of CM is not ubiquitous, some form of modeling software is considered almost essential — for example, there is TCAD, a specific set of computer aided design (CAD) tools, as well as home-grown codes and programs.

Jim Greer, group director of computational modeling at the National Microelectronics Research Centre in University College, Cork, Ireland, uses TCAD packages such as those published by Silvaco and Integrated Systems Engineering. “No one today would design an integrated circuit without it. It is generally recognized that TCAD reduces costs by reducing the number of fabrication runs and of test structures needed to design the manufacturing process for the chips.”

Wood added, “You must be prepared to invest time in learning how to operate the modeling package first. This is not simple, not something that can be done by just anyone. We are talking months to achieve results you can trust.” It also requires operators with “a good science or engineering degree to even begin to understand the results.”

Warde agreed the skill levels needed to run MS “varies.” But, he said, MS’s graphical tools and Windows interface “bring many modeling tasks within the reach of scientists who are not computational experts.”

Smith writes his own codes, “then we know what they do and have access to the source code so that we can make changes.” Writing code in-house, Warde said, “is healthy, it develops interest in and understanding of our technology. To some extent, we facilitate it by providing tools for researchers to plug their codes into our software.” And it has the added value of “robust, commercially developed code with appropriate quality-assurance, maintenance, and bug-fixing processes.”

So what’s on CM users wish lists? Greer’s includes software that links “all the modeling capabilities into simulations tools that can span many physical length and time scales. Work in this area is now emerging, but has not reached commercial maturity.”

And Wood wants crash-free, bug-free (prior to release) CM software. “The usual customer expectations that are taken for granted with domestic appliances but which seem elusive to most software.”

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