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arXiv · 1901.03422

Contour forward flux sampling: Sampling rare events along multiple collective variables

Ryan S. DeFever·Sapna Sarupria
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Abstract

Many rare event transitions involve multiple collective variables (CVs) and the most appropriate combination of CVs is generally unknown a priori. We thus introduce a new method, contour forward flux sampling (cFFS), to study rare events with multiple CVs simultaneously. cFFS places nonlinear interfaces on-the-fly from the collective progress of the simulations, without any prior knowledge of the energy landscape or appropriate combination of CVs. We demonstrate cFFS on analytical potential energy surfaces and a conformational change in alanine dipeptide.

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BibTeXRIS

Ryan S. DeFever, Sapna Sarupria. 2019-01-10. Contour forward flux sampling: Sampling rare events along multiple collective variables. https://doi.org/10.1063/1.5063358

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