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

Ryan S. Defever; Sapna Sarupria

doi:10.1063/1.5063358

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

Ryan S. Defever, Sapna Sarupria

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

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.

Original language	English (US)
Article number	024103
Journal	Journal of Chemical Physics
Volume	150
Issue number	2
DOIs	https://doi.org/10.1063/1.5063358
State	Published - Jan 14 2019
Externally published	Yes

Bibliographical note

Funding Information:
We thank the referees for thoughtful suggestions which substantially improved an earlier version of this work. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0015448. Clemson University is acknowledged for generous allotment of compute time on the Palmetto cluster.

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© 2019 Author(s).

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

Abstract

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