This tutorial describes how to reproduce the case studies on crystals and dislocations describ ed in Comprehensive Nuclear Materials, Chapter 128 Molecular Dynamics. We provide the MD++ script files and describe how to use them in detail.

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Download files

First, you need to install MD++ on your computer by following the instructions on MD++ Manuals.

Second, copy files ta_perfect_crystal.tcl and ta_edge_dislocation.tcl to your input file directory of MD++. You can do so by the following commands (assuming you have installed MD++ in ~/Codes/MD++).

 export MDPP=~/Codes/MD++
 mkdir -p ${MDPP}/scripts/work/cnm_chapter
 cd ${MDPP}/scripts/work/cnm_chapter
 wget http://micro.stanford.edu/mediawiki-1.11.0/images/Ta_perfect_crystal.tcl.txt -O ta_perfect_crystal.tcl
 wget http://micro.stanford.edu/mediawiki-1.11.0/images/Ta_edge_dislocation.tcl.txt -O ta_edge_dislocation.tcl

Both files contain a comment section in the beginning that describes in detail the various options to reproduce various steps of the case studies. In this tutorial, we describe how to run these scripts and what kind of results you should expect.