Combining Metadynamics and Integrated Tempering Sampling
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.
Cite
@article{arxiv.1807.10486,
title = {Combining Metadynamics and Integrated Tempering Sampling},
author = {Yi Isaac Yang and Haiyang Niu and Michele Parrinello},
journal= {arXiv preprint arXiv:1807.10486},
year = {2018}
}