Revision as of 14:05, 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.

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_noncubic.tcl.txt -O melting_noncubic.tcl