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GULP

  • 公開度：0 ☆☆☆
  • ドキュメント充実度：2 ★★☆

An application program for lattice dynamics calculation of molecules, surfaces, and solids in various boundary conditions. It lays emphasis on analytic calculation of lattice dynamics while it can perform molecular dynamics simulation as well. It supports various force fields to treat ionic materials, organic materials, and metals. It also implements analytic derivatives of the second and third order for many force fields.

基本情報
Last Update:2021/03/06

公式サイト

http://gulp.curtin.edu.au/gulp/

ライセンス

Registration is required. http://gulp.curtin.edu.au/gulp/register.cfm
利用環境 Compilation is necessary for Unix/Linux.
関連キーワード
文献
  1. GULP - a computer program for the symmetry adapted simulation of solids, J.D. Gale, JCS Faraday Trans., 93, 629 (1997)
  2. Empirical potential derivation for ionic materials, J.D. Gale, Phil. Mag. B, 73, 3, (1996)
  3. The General Utility Lattice Program, J.D. Gale and A.L. Rohl, Mol. Simul., 29, 291-341 (2003)
  4. GULP: Capabilities and prospects, J.D. Gale, Z. Krist., 220, 552-554 (2005)
  5. An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method, J.D. Gale and A.L. Rohl, Mol. Simul., 33, 1237-1246 (2007)
  6. Pair distribution functions calculated from interatomic potential models using the General Utility Lattice Program, E.R. Cope and M.T. Dove, J. Appl. Cryst., 40, 589-594 (2007)
  7. A reactive force field for aqueous-calcium carbonate systems, J.D. Gale, P. Raiteri and A.C.T. van Duin, PCCP., 13, 16666-16679 (2011)
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