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arXiv · 1807.10486

Combining Metadynamics and Integrated Tempering Sampling

Yi Isaac Yang·Haiyang Niu·Michele Parrinello
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Abstract

The simulation of rare events is one of the key problems in atomistic simulations. Towards its solution a plethora of methods have been proposed. Here we combine two such methods metadynamics and inte-grated tempering sampling. In metadynamics the fluctuations of a carefully chosen collective variable are amplified, while in integrated tempering sampling the system is pushed to visit an approximately uniform interval of energies and allows exploring a range of temperatures in a single run. We describe our ap-proach and apply it to the two prototypical systems a SN2 chemical reaction and to the freezing of silica. The combination of metadynamics and integrated tempering sampling leads to a powerful method. In par-ticular in the case of silica we have measured more than one order of magnitude acceleration.

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Yi Isaac Yang, Haiyang Niu, Michele Parrinello. 2018-07-27. Combining Metadynamics and Integrated Tempering Sampling. https://doi.org/10.1021/acs.jpclett.8b03005

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