Gaussian Mixture-Based Enhanced Sampling for Statics and Dynamics
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Date
2020-07-02
Publication Type
Journal Article
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Abstract
We introduce an enhanced sampling method that is based on constructing a model probability density from which a bias potential is derived. The model relies on the fact that in a physical system most of the configurations visited can be grouped into isolated metastable islands. With each island we associate a distribution that is fitted to a Gaussian mixture. The different distributions are linearly combined together with coefficients that are computed self-consistently. This leads to an integrated procedure for discovering new metastable states, exploring reaction pathways, computing free energy differences, and estimating reaction rates. © American Chemical Society 2020
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published
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11 (13)
Pages / Article No.
5076 - 5080
Publisher
American Chemical Society
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03575 - Parrinello, Michele (ehemalig) / Parrinello, Michele (former)