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Topic Title: General Utility Lattice Program (GULP)
Topic Summary: J.D. Gale. Lattice dynamics, free to academics
Created On: 2/7/2007 9:43 PM

 2/7/2007 9:43 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

GULP is a program for performing a variety of types of simulation on materials using boundary conditions of 0-D (molecules and clusters), 1-D (polymers), 2-D (surfaces, slabs and grain boundaries), or 3-D (periodic solids). The focus of the code is on analytical solutions, through the use of lattice dynamics, where possible, rather than on molecular dynamics. A variety of force fields can be used within GULP spanning the shell model for ionic materials, molecular mechanics for organic systems, the embedded atom model for metals and the reactive REBO potential for hydrocarbons. Analytic derivatives are included up to at least second order for most force fields, and to third order for many. Versions of GULP currently available include Apple OS X, PC Linux, and PC Windows. Commercial users can acquire GULP through Accelrys.

Citation: Gale, J.D., "GULP," Nanochemistry Research Institute at the Department of Applied Chemistry, Curtin University of Technology, Perth, Western Australia

Sample publications:
• J.D. Gale, "GULP - a computer program for the symmetry adapted simulation of solids," JCS Faraday Trans., 93, 629 (1997).
• J.D. Gale, "Empirical potential derivation for ionic materials," Phil. Mag. B, 73, 3, (1996).
• J.D. Gale and A.L. Rohl, "The General Utility Lattice Program," Mol. Simul., 29, 291 (2003).

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