Computing three-dimensional densities from force densities improves statistical efficiency

Coles, SW; Borgis, D; Vuilleumier, R; Rotenberg, B

Rotenberg, B (reprint author), Sorbonne Univ, CNRS, Physicochim Electrolytes & Nanosyst Interfaciaux, UMR PHENIX, F-75005 Paris, France.

JOURNAL OF CHEMICAL PHYSICS, 2019; 151 (6):

Abstract

The extraction of inhomogeneous 3-dimensional densities around tagged solutes from molecular simulations is known to have a very high computational co......

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