Generalised canonical–isokinetic ensemble: speeding up multiscale molecular dynamics and coupling with 3D molecular theory of solvation

Author: Omelyan Igor   Kovalenko Andriy  

Publisher: Taylor & Francis Ltd

ISSN: 0892-7022

Source: Molecular Simulation, Vol.39, Iss.1, 2013-01, pp. : 25-48

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Abstract