Abstract
Around the mid-80s, molecular simulation had gone beyond the pioneering stage and had acquired the status of an established research area. It had been proved that a wide range of problems in the theoretical physics of the structure of matter could be faced and successfully solved in a computational way. As far as classical statistical mechanics was concerned, starting from the first pioneering attempts on simple and scarcely realistic models, such as the hard-sphere model, scientists went on to simulate clusters of simple atoms, and with a growing organizational complexity, more and more sophisticated molecules, until they addressed the problem of large biological molecules.
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Notes
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D. Macuglia, B. Roux, G. Ciccotti, Sense Experiences and “Necessary Simulations”: Four Centuries of Scientific Change from Galileo to Fundamental Computer Simulations, KNOW: A Journal on the Formation of Knowledge, 4:1, 63, 2020.
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Battimelli, G., Ciccotti, G., Greco, P. (2020). A First Finishing Line and Some Provisional Conclusions. In: Computer Meets Theoretical Physics. The Frontiers Collection. Springer, Cham. https://doi.org/10.1007/978-3-030-39399-1_8
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