%0 Journal Article %1 Gale2003 %A Gale, JD %A Rohl, AL %C 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND %D 2003 %I TAYLOR & FRANCIS LTD %J Molecular Simulation %K MC MD gulp program %N 5 %P 291-341 %R 10.1080/0892702031000104887 %T The General Utility Lattice Program (GULP) %V 29 %X The General Utility Lattice Program ( gulp ) has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new features, and the current status of the program is fully documented. Both the background theory is described, as well as providing a concise review of some of the previous applications in order to demonstrate the range of its use. Examples are presented of work performed using the new compatibilities of the software, including the calculation of Born effective charges, mechanical properties as a function of applied pressure, calculation of frequency-dependent dielectric data, surface reconstructions of calcite and the performance of a linear-scaling algorithm for bond-order potentials.

@article{Gale2003, abstract = {The General Utility Lattice Program ( gulp ) has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new features, and the current status of the program is fully documented. Both the background theory is described, as well as providing a concise review of some of the previous applications in order to demonstrate the range of its use. Examples are presented of work performed using the new compatibilities of the software, including the calculation of Born effective charges, mechanical properties as a function of applied pressure, calculation of frequency-dependent dielectric data, surface reconstructions of calcite and the performance of a linear-scaling algorithm for bond-order potentials.}, added-at = {2010-08-19T14:25:50.000+0200}, address = {4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}, affiliation = {Gale, JD (Reprint Author), Curtin Univ Technol, Nanochem Res Inst, Dept Appl Chem, POB U1987, Perth, WA 6845, Australia. Curtin Univ Technol, Nanochem Res Inst, Dept Appl Chem, Perth, WA 6845, Australia.}, author = {Gale, JD and Rohl, AL}, biburl = {https://www.bibsonomy.org/bibtex/2367f1a987b6139b7253bd940f94c3c6c/pmd}, category = {Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}, cited = {310}, doi = {10.1080/0892702031000104887}, groups = {public}, interhash = {a22415d17d7385edabc8826864069ab8}, intrahash = {367f1a987b6139b7253bd940f94c3c6c}, iso = {Mol. Simul.}, issn = {0892-7022}, journal = {Molecular Simulation}, keywords = {MC MD gulp program}, language = {English}, misc_id = {ISI:000182882300001}, month = {Apr 16}, number = 5, pages = {291-341}, plus = {MOLECULAR-DYNAMICS SIMULATIONS; FUNCTIONAL PERTURBATION-THEORY; INORGANIC CRYSTAL-STRUCTURES; FREE-ENERGY MINIMIZATION; AB-INITIO CALCULATIONS; ATOMISTIC SIMULATION; COMPUTER-SIMULATION; INTERATOMIC POTENTIALS; THERMOCHROMIC DISTORTIONS; DOPED ALPHA-FE2O3}, publisher = {TAYLOR \& FRANCIS LTD}, references = {203}, timestamp = {2011-09-27T11:20:46.000+0200}, title = {The General Utility Lattice Program (GULP)}, type = {Review}, username = {pmd}, volume = 29, year = 2003 }