Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations

arXiv:2207.14554v2 Announce Type: replace-cross
Abstract: Enhanced sampling methods are indispensable in computational physics and chemistry, where atomistic simulations cannot exhaustively sample the high-dimensional configuration space of dynamical systems due to the sampling problem. A class of such enhanced sampling methods works by identifying a few slow degrees of freedom, termed collective variables (CVs), and enhancing the sampling along these CVs. Selecting CVs to analyze and drive the sampling is not trivial and often relies on physical and chemical intuition. Despite …

abstract arxiv chemistry class collective computational cs.lg freedom manifold physics physics.chem-ph physics.comp-ph sample sampling simulations space systems type variables