Accurate and efficient constrained molecular dynamics of polymers using Newton's method and special purpose code

In molecular dynamics simulations we can often increase the time step by imposing constraints on bond lengths and bond angles. This allows us to extend the length of the time interval and therefore the range of physical phenomena that we can afford to simulate. We examine the existing algorithms and...

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Veröffentlicht in:	Computer physics communications Jg. 288; S. 108742
Hauptverfasser:	López-Villellas, Lorién, Kjelgaard Mikkelsen, Carl Christian, Galano-Frutos, Juan José, Marco-Sola, Santiago, Alastruey-Benedé, Jesús, Ibáñez, Pablo, Moretó, Miquel, Sancho, Javier, García-Risueño, Pablo
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier B.V 01.07.2023
Schlagworte:	Constraint algorithms LINCS Molecular dynamics Newton's method Non-linear equations nonlinear equations SHAKE LINCS Molecular dynamics Newton's method Non-linear equations Constraint algorithms SHAKE
ISSN:	0010-4655, 1879-2944, 1879-2944
Online-Zugang:	Volltext
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