Contour forward flux sampling: Sampling rare events along multiple collective variables
Statistical Mechanics
2019-01-14 v1
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.
Cite
@article{arxiv.1901.03422,
title = {Contour forward flux sampling: Sampling rare events along multiple collective variables},
author = {Ryan S. DeFever and Sapna Sarupria},
journal= {arXiv preprint arXiv:1901.03422},
year = {2019}
}