Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations

We introduce a new class of methods, denoted as Truncated Conjugate Gradient(TCG), to solve the many-body polarization energy and its associated forces in molecular simulations (i.e. molecular dynamics (MD) and Monte Carlo). The method consists in a fixed number of Conjugate Gradient (CG) iterations...

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Vydané v:	Journal of chemical theory and computation Ročník 13; číslo 1; s. 180
Hlavní autori:	Aviat, Félix, Levitt, Antoine, Stamm, Benjamin, Maday, Yvon, Ren, Pengyu, Ponder, Jay W, Lagardère, Louis, Piquemal, Jean-Philip
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 10.01.2017
Predmet:	Algorithms Molecular Dynamics Simulation Monte Carlo Method Thermodynamics
ISSN:	1549-9626, 1549-9626
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