A geometric approach to constrained molecular dynamics and free energy
type: Item
instance of: scholarly article
title: A geometric approach to constrained molecular dynamics and free energy
zbMATH Open document ID: 1078.65009
author: Carsten Hartmann
author: Christof Schütte
published in: Communications in Mathematical Sciences
publication date: 2005-10-11T00:00:00Z
full work available at URL: https://projecteuclid.org/euclid.cms/1111095637
review text: The authors propose a geometric approach to the determination of the mean forces along specified coordinates computed from constrained molecular dynamics. As pointed out by the authors, the result is not new, but this new approach for solving provides new interesting insight on the problem. The motion of the molecular system is driven by a Lagrangian function which is decomposed into a vertical component and a horizontal component and this decomposition is used to characterize the conditional forces from the constrained averages. The practical meaning of these force terms are exhibited in terms of coupling between the intrinsic flow and the normal vector field. This approach allows the implementation of hybrid Monte-Carlo based algorithms to compute the averaged forces.
Mathematics Subject Classification ID: 65C35
Mathematics Subject Classification ID: 37J05
Mathematics Subject Classification ID: 70F20
Mathematics Subject Classification ID: 70G10
Mathematics Subject Classification ID: 81V55
Mathematics Subject Classification ID: 82C80
Mathematics Subject Classification ID: 82C22
zbMATH DE Number: 2213514
zbMATH Keywords: molecular dynamics
zbMATH Keywords: free energy
zbMATH Keywords: affine connection
zbMATH Keywords: normal connection
zbMATH Keywords: metric entropy
zbMATH Keywords: hybrid Monte-Carlo algorithm
reviewed by: Guy Jumarie
MaRDI profile type: Publication
OpenAlex ID: W2156344846
DOI: 10.4310/CMS.2005.V3.N1.A1
description: scientific article