Phys. Rev. E 78, 056703 (2008) [11 pages]Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximationReceived 22 December 2007; revised 26 August 2008; published 7 November 2008 We propose a simple method to evaluate the approximation of separation of variables in molecular dynamics (MD) and related fields. It is based on a point-by-point evaluation of the difference between the true potential and the corresponding potential where the separation of variables is applied. The major advantage of such an approach is the fact that it requires only the analytical form of the potential as provided in most of the MD codes. We provide two examples of application, namely, a diatomic molecule adsorbing on a flat surface and an alkane (aliphatic) chain. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevE.78.056703
DOI:
10.1103/PhysRevE.78.056703
PACS:
02.70.Ns, 05.10.−a
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