Here we are posting the results of global optimizations for a variety of systems in a downloadable form. New results will be added once the corresponding papers have been accepted for publication. Various other results from ab initio studies and the ORIENT program may also be tabulated. Papers in which the results have appeared are indicated on the relevant pages; a suitable general citation for the CCD is The Cambridge Cluster Database, D. J. Wales, J. P. K. Doye, A. Dullweber, M. P. Hodges, F. Y. Naumkin F. Calvo, J. Hernández-Rojas and T. F. Middleton, URL http://www-wales.ch.cam.ac.uk/CCD.html. If you can improve on any of these lowest minima or wish to deposit results then please get in contact with us.
PLEASE NOTE THAT LINKS FROM ANY COMMERCIAL ORGANISATIONS TO THIS SITE ARE ENTIRELY UNAUTHORISED AND UNWELCOME. THE MAINTAINERS OF THIS SITE HAVE NO CONNECTIONS WITH ANY SUCH COMPANIES OR THEIR PRODUCTS.
Gupta Clusters for Ag141 to Ag310 from Lai Xiangjing, Huang Wenqi and Xu Ruchu (Chem. Phys. Lett., 507, 199-202, 2011)
Fortran program to convert xyz files in CCD format for TIP potentials into centre of mass/Euler angles coordinates: XtoE.f
Python scripts to interconvert pdb/xyz files for TIPnP (n=3,4), and FORTRAN programs to interconvert xyz/angle-axis coordinates for water: conversions.tar
Some improved binary Lennard-Jones clusters from Michael Sicher, Stephan Mohr, and Stefan Goedecker. Published in J. Chem. Phys., 132, 044106, 2011;DOI: 10.1063/1.3530590.
Some improved binary Lennard-Jones clusters from Huang Wenqi and Ye Tao published in the Journal of Chemical Information and Modeling ( DOI:10.1021/ci1004256). Some further minima from the same group can be found here.
Results for LiNa using Gupta potentials from Andres Aguado, published in J. Chem. Phys. 133, 094302 (2010) Li/Na
Results for NaK using Gupta potentials from Andres Aguado, published in J. Chem. Phys. 133, 094302 (2010) Na/K
Results for binary clusters of Na/Si from Linwei Sai, Lingli Tang, Jijun Zhao, Jun Wang, and Vijay Kumar, published in J. Chem. Phys. 135, 184305 (2011) Na/Si
Structures of Abeta oligomers from B. Strodel, J.W.L. Lee, C.S. Whittleston and D.J. Wales, Transmembrane Structures for Alzheimer's Abeta1-42 Oligomers , J. Am. Chem. Soc., 132, 13300-13312 (2010) compressed tar file
Pathways between G-quadruplex structures for four-fold telomere repeat from T. Cragnolini, D. Chakraborty, J. Sponer, P. Derreumaux, S. Pasquali and D.J. Wales, Multifunctional Energy Landscape for a DNA G-Quadruplex: An Evolved Molecular Switch , J. Chem. Phys. (2017) compressed tar file
Results from T.F. Middleton, J. Hernandez-Rojas, P.N. Mortenson and D.J. Wales, Crystals of Binary Lennard-Jones Solid, Phys. Rev. B}, 64, 184201, 2001, updated from F. Calvo, T.V. Bogdan, V.K. de Souza and D.J. Wales, Equilibrium Density of States and Thermodynamic Properties of a Model Glass-Former, J. Chem. Phys., 127, 044508, 2007.
For crystalline configurations of confined BLJ see F. Calvo and D.J. Wales, Stepwise Melting of a Model Glass Former Under Confinement, J. Chem. Phys., 131, 134504, 2009.
A collection of python utilities for identifying cage-breaking rearrangements between successive configurations of systems that model supercooled liquids. Uses the methodology presented in V.K. de Souza and D.J. Wales, J. Chem. Phys., 129, 164507 (2008) and S.P. Niblett, V. K. de Souza, J. D. Stevenson, and D. J. Wales, J. Chem. Phys. 145 (2), 024505 (2016)Download the library archive (tar file)
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