I take the example molecule from the linked question in the comment section to your question. And from there on, you can do this using Chimera. Phys.I know you asked for an xyz file, but it is no problem to convert it into a mol2 file. CageBreaks library for analysing supercooled liquidsĪ collection of python utilities for identifying cage-breaking rearrangements between successiveĬonfigurations of systems that model supercooled liquids.Maximilian Amsler and Stefan Goedecker, J. Wales, Stepwise Melting of a Model Glass Former Under Confinement, Wales, Equilibrium Density of States and Thermodynamic Properties of a Model Glass-Former,įor crystalline configurations of confined BLJ see F. Wales, Crystals of Binary Lennard-Jones Solid, Phys. Wales, Multifunctional Energy Landscape for a DNA G-Quadruplex: An Evolved Molecular Switch , Pathways between G-quadruplex structures for four-fold telomere repeat from Wales, Transmembrane Structures for Alzheimer's Abeta 1-42 Oligomers , Various results for Silicon and Germanium Clustī. A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections.Linwei Sai, Lingli Tang, Jijun Zhao, Jun Wang, and Vijay Kumar, published in Results for binary clusters of Na/Si from Lai Xiangjing, Huang Wenqi and Xu Ruchu, published in Results for binary clusters of Ag/Au, Cu/Ag and Cu/Au from Results for NaK using Gupta potentials fromĪndres Aguado, published in J. Results for LiNa using Gupta potentials fromĪndres Aguado, published in J. Results for protein AB models submitted by Istvan Kolossvary. Some further minima from the same group can be found here. Of Chemical Information and Modeling ( DOI:10.1021/ci1004256). Some improved binary Lennard-Jones clusters from Huang Wenqi and Ye Tao published in the Journal Some improved binary Lennard-Jones clusters from Istvan Kolossvary (Phys. Some improved binary Lennard-Jones clusters from Michael Sicher, Stephan Mohr,Īnd Stefan Goedecker. Lett., in press (2013īinary Lennard-Jones Clusters from Jon Doye The Thomson Problem on constant mean curvature surfaces, Phys. The Thomson Problem (charges on a unit sphere) results from Phys. (NaCl) nCl - for Coulomb/Born-Meyer and Welch Potentials Sticky Hard Sphere Packings from Robert Hoy. Python scripts to interconvert pdb/xyz files for TIPnP (n=3,4),Īnd FORTRAN programs to interconvert xyz/angle-axis coordinates for water: conversions.tar Potentials into centre of mass/Euler angles coordinates: XtoE.f Phys., in pressĪb Initio results for C 60 Isomers and Rearrangementsįortran program to convert xyz files for TIP Mixed alkaline earth clusters based on Gupta potentials. Noble Metal Clusters from PRB, 70, 16, 165403
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