Animation of the KCl Crystal Resutling from Molecular Dynamics Calculations

Authors: K. Nishidate, Y. Fujimura*, K. Nishikawa, M. Suhara
   Department of Chemistry, Faculty of Science, Kanazawa University,
    Kanazawa, 920, Japan
 * Addison-Wesley Publishing Company Japan

Copyright 1992 Permission is granted to modify and/or make copies of 
this package(CrystalsMotion) for any purpose other than direct 
profit, or as part of a commercial product, provided this copyright 
notice is left intact and incorporated in the modified version.

Overview

Mathematica gives us a very useful and simple way to visualize Molecular Dynamics (MD) simulations.  Mathematica is used to animate the motion of ions from the results of MD calculations produced by the ANRZR2 and MXDORTO programs, written by K. Nishidate and K. Kawamura respectively.  These Notebooks allow us to "look" at the dynamic motion of ions within a crystal from the results of MD calculation. There are many advantages to using Mathematica to analyze the MD simlation. For example, we can easily to view not only the animation of crystals, but also the graphics of trajectory of atoms over the MD simulation. Utilizing the graphics object  in animation Notebooks, stereoscopic views and projections of crystals can also be obtained .