Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology Report of a Workshop (1999) / Chapter Skim
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2 Software Development for Computational Chemistry: Does Anything Remain to Be Done?
2 Software Development for Computational Chemistry: Does Anything Remain to Be Done?
Pages 20-25
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From page 20... ...
Taylor San Diego Supercomputer Center and University of California, San Diego We consider the state of the art of computational chemistry and then discuss to what extent this state of the art meets the requirements of the chemistry community. Our overview is necessarily broad and somewhat superficial, but it supports the view that while computational chemistry is a mature and very successful field, considerable effort is still needed at the level of fundamental research into methods, algorithms, and implementation, and in training students in these areas.
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From page 21... ...
All of these activities have been extraordinarily successful over the past decades and have firmly established computational chemistry as a third methodology alongside experiment and theory. Computational chemists have also been among the foremost users of computer hardware, with substantial requirements for computer time, memory, and disk space, and with a history of exploiting both early access to new architectures and novel solutions to reduce the cost of performing their research.
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From page 22... ...
A chat with practitioners in these areas is likely to indicate a need to perform more accurate dynamics studies, on larger systems, including the effects of bulk environment, etc., plus an additional concern about studying phenomena at longer time scales (that is, how best to simulate phenomena that take place in nature on a time scale of microseconds to milliseconds when normal simulation time steps are at the femtosecond level)
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From page 23... ...
Second, new implementations can take advantage of modern software engineering practices and modern computer languages, leading to increased ease of maintenance compared to the traditional "dusty decks." Third, new methods and implementations can take advantage of modern technologies, such as the ability to store, retrieve, and manipulate large data sets, or interaction environments via which users can not only visualize their data but also steer simulations. As we noted at the beginning of this essay, computational chemistry has been a remarkably successful subdiscipline.
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From page 24... ...
If we really want to see dramatic qualitative changes in the type of work we can do with computational chemistry, we need to put a lot more effort into figuring out how to make the calculations scale better with the size of the system. Judith Hempel: Do you see a time in the future when quantum mechanics will take over for the empirical methods, like the force-field methods that now use quantum mechanics to extract parameters?
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From page 25... ...
How do we go, for example, from a very accurate quantum chemistry calculation for an area where we are really interested in the details to a lower-level quantum chemistry calculation, say a density functional calculation or something in a larger region, and then eventually to some completely empirical type of molecular mechanics approach in the next layer out? Thom Dunning: Let me make one addition to that statement.
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