A NEW PROGRAMME PACKAGE FOR STRUCTURAL ANALYSIS OF COMPUTER SIMULATED SOLIDS

Abstract

The opportunity to gain detailed information on representative set of rings and chains of atoms is of great importance in the analysis of medium-range order in the computer simulated structures of solids. In the paper, a new program package (ANELLI) for ring and chain analysis of computer simulated atomic structures is presented. The paper includes detailed description of input and output files. The package presentation is followed by exemplary results obtained using our programs.

Keywords

• ring analysis
• structure of matter
• molecular dynamics
• computer modelling