Research data supporting [Defining and Quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems

Abstract

Frustration in the energy landscape has been quantified using a number of different metrics. These metrics have been applied to the databases in the subdirectories, which contain information about the energy landscape in the form of minima and transition states. The frustration metrics are coded within The PATHSAMPLE program, available for download at: http://www-wales.ch.cam.ac.uk/PATHSAMPLE/ Documentation can also be found at the same web address. The relevant keywords for the work described in this paper can be found at: http://www-wales.ch.cam.ac.uk/PATHSAMPLE.2.1.doc/node5.html Keywords CV, SHANNON and SHANNONR are described in the documentation. SHANNON and SHANNONR calculate frustration measures for the landscape as a function of temperature. The CV keyword gives a heat capacity calculation and hence allows an estimate of the melting temperature. Each Directory holds the database for the relevant system and input files for the PATHSAMPLE program. The output of the frustration calculation, for SHANNON, is given in Shannon.out. Some databases also contain output for the heat capacity calculation in CV.out. If required the OPTIM program is also available for download at: http://www-wales.ch.cam.ac.uk/OPTIM/ Documentation can also be found at the same web address. The program for drawing disconnectivity graphs, disconnectionDPS, can be found at: http://www-wales.ch.cam.ac.uk/software.html There is also input and output for the disconnectivity graph construction in each directory.