Title
Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation
Date Issued
07 November 2008
Access level
metadata only access
Resource Type
research article
Author(s)
Delle Site L.
Max-Planck-Institut für Polymerforschung
Abstract
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.
Volume
78
Issue
5
Language
English
OCDE Knowledge area
Física atómica, molecular y química
Subjects
Scopus EID
2-s2.0-56649121674
Source
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
ISSN of the container
15393755
Sources of information:
Directorio de Producción Científica
Scopus