Computing Melting Point by Free Energy Method: Difference between revisions
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[[media:melting_noncubic.tcl.txt | melting_noncubic.tcl]] to your input file directory of MD++. You can do so by |
[[media:melting_noncubic.tcl.txt | melting_noncubic.tcl]] to your input file directory of MD++. You can do so by |
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<pre> |
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mkdir -p ~/Codes/MD++/scripts/work/melting |
mkdir -p ~/Codes/MD++/scripts/work/melting |
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cd ~/Codes/MD++/scripts/work/melting |
cd ~/Codes/MD++/scripts/work/melting |
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wget http://micro.stanford.edu/mediawiki-1.11.0/images/Melting_cubic.tcl.txt -O melting_cubic.tcl |
wget http://micro.stanford.edu/mediawiki-1.11.0/images/Melting_cubic.tcl.txt -O melting_cubic.tcl |
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| ⚫ | |||
mkdir -p ~/Codes/MD++/scripts/work/melting |
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</pre> |
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| ⚫ | |||
Revision as of 21:15, 18 November 2008
Computing Melting Point by Free Eneregy Method
Seunghwa Ryu and Wei Cai
This tutorial describes how to compute melting points from free energy methods. We provide the MD++ script files and describe how to use them in detail. The theoretical background is published in
Comparison of Thermal Properties Predicted by Interatomic Potential Models, Modelling and Simulation in Materials Science and Engineering, 16, 085005 (2008). (PDF).
Download files
First, you need to install MD++ on your computer by following the instructions on [MD++_Manuals | MD++ Manuals].
Second, copy files melting_cubic.tcl and melting_noncubic.tcl to your input file directory of MD++. You can do so by
mkdir -p ~/Codes/MD++/scripts/work/melting cd ~/Codes/MD++/scripts/work/melting wget http://micro.stanford.edu/mediawiki-1.11.0/images/Melting_cubic.tcl.txt -O melting_cubic.tcl wget http://micro.stanford.edu/mediawiki-1.11.0/images/Melting_cubic.tcl.txt -O melting_cubic.tcl