Long-Timescale Simulations: Challenges, Pitfalls, Best Practices, for Development and Applications
Long-Timescale Simulations: Challenges, Pitfalls, Best Practices, for Development and Applications
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长时间尺度模拟：开发和应用的挑战、陷阱、最佳实践
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发表时间：
2018
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通讯作者：
A. Voter
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作者：
G. Henkelman;H. Jónsson;T. Lelièvre;N. Mousseau;A. Voter
在本章中，我们研究了开发、实施和应用长时间尺度模拟方法的实践。与标准分子动力学相比，长时间尺度原子方法的性能（有时甚至是准确性）在不同的应用中可能存在很大差异。因此，对于实践者来说，了解方法的优缺点，以评估其各自针对特定问题的潜力，并最大限度地提高其效率就显得尤为重要。对于方法开发人员来说，清楚地评估当前方法面临的挑战以及未来发展的机会领域至关重要。下面，我们提出了该领域五位领导者关于使用和开发此类方法的最佳实践、挑战和陷阱的意见。他们的答案既提供了如何最好地进入该领域的路线图，又提供了对未来需要解决的领域的见解。
In this chapter, we examine the practice of developing, implementing, and applying long-timescale simulation methods. In contrast to standard molecular dynamics, the performance, and sometimes the accuracy, of long-timescale atomistic methods can vary greatly from one application to another. Therefore, for the practitioners, it is particularly important to understand the strengths and weaknesses of the methods, in order to assess their respective potential for specific problems, as well as maximize their efficiency. For the method developer, clearly assessing the challenges faced by current methods as well as the areas of opportunities for future development is paramount. In the following, we present the opinion of five leaders in the field regarding best practices, challenges, and pitfalls in the use and development of such methods. Their answers both provide a roadmap to how best to approach the field and deliver insight into areas that need addressing in the future.