Molecular dynamics analog of the reverse Monte Carlo method

Gergely Toth, A. Baranyai

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

A reverse molecular dynamics algorithm is used to evaluate three dimensional models of diffraction measurements on liquids or amorphous materials. The atoms, together with the excluding short-range forces, are moved in a fictious potential field defined by the chi-square difference of the experimental structure factors. The separation capabilities of the algorithms were tested in the water systems. Results showed that the structure of the systems can be described if the number of different experimental functions as input information is bigger or the same with the number of particle pair-correlation functions.

Original languageEnglish
Pages (from-to)2027-2035
Number of pages9
JournalThe Journal of Chemical Physics
Volume114
Issue number5
DOIs
Publication statusPublished - 2001

Fingerprint

Monte Carlo method
Molecular dynamics
Monte Carlo methods
analogs
molecular dynamics
amorphous materials
three dimensional models
potential fields
Diffraction
Atoms
Water
Liquids
liquids
diffraction
water
atoms

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics analog of the reverse Monte Carlo method. / Toth, Gergely; Baranyai, A.

In: The Journal of Chemical Physics, Vol. 114, No. 5, 2001, p. 2027-2035.

Research output: Contribution to journalArticle

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