Three-dimensional interactive Molecular Dynamics program for the study of defect dynamics in crystals

Published: 1 January 2007| Version 1 | DOI: 10.17632/3r77rhd5ms.1
M. Patriarca, A. Kuronen, M. Robles, K. Kaski


Abstract The study of crystal defects and the complex processes underlying their formation and time evolution has motivated the development of the program ALINE for interactive molecular dynamics experiments. This program couples a molecular dynamics code to a Graphical User Interface and runs on a UNIX-X11 Window System platform with the MOTIF library, which is contained in many standard Linux releases. ALINE is written in C, thus giving the user the possibility to modify the source code, and, at the... Title of program: ALINE, an Atomic Laboratory for Interactive Numerical Experiments. Catalogue Id: ADYJ_v1_0 Nature of problem Some phenomena involving defects take place inside three-dimensional crystals at times which can be hardly predicted. For this reason they are difficult to detect and track even within numerical experiments, especially when one is interested in studying their dynamical properties and time evolution. Furthermore, traditional simulation methods require the storage of a huge amount of data which in turn may imply a long work for their analysis. Versions of this program held in the CPC repository in Mendeley Data ADYJ_v1_0; ALINE, an Atomic Laboratory for Interactive Numerical Experiments.; 10.1016/j.cpc.2006.07.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics