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

Ryan S. Defever, Sapna Sarupria

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


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 languageEnglish (US)
Article number024103
JournalJournal of Chemical Physics
Issue number2
StatePublished - Jan 14 2019
Externally publishedYes

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.

Publisher Copyright:
© 2019 Author(s).


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