349 Software Engineering in and for the Molecular Sciences I

Tuesday, November 18, 2014: 12:30 PM
212 (Hilton Atlanta)
This session presents contributions to molecular sciences with a focus on software development. Submissions including new trajectory analysis tools, advanced sampling techniques, image processing, plugins to established packages such as LAMMPS, HOOMD, NAMD, VMD, AMBER, etc, and work improving the software and compiler stacks which support molecular simulation are encouraged.

Computational Molecular Science and Engineering Forum

Frank T. Willmore
Email: frankwillmore@gmail.com

Coray M. Colina
Email: colina@matse.psu.edu

Eric Jankowski
Email: Eric.Jankowski@colorado.edu

12:55 PM
(349b) HOOMD-Blue - Development of a Highly Scalable General Purpose Molecular Dynamics Code
Jens Glaser, Trung Nguyen, Joshua A. Anderson, Pak Lui, David Morse and Sharon C. Glotzer

1:45 PM
(349d) Catmap: A Software Package for Descriptor-Based Micro-Kinetic Mapping of Catalytic Trends
Andrew Medford, Adam Lausche, Sean Fitzgibbon, Thomas Bligaard and Jens K. Norskov

2:10 PM
(349e) Accelerating the Discrete Element Method for Faceted Particles Using HOOMD-Blue
Matthew Spellings, Ryan L. Marson, Joshua A. Anderson and Sharon C. Glotzer

2:35 PM
(349f) Automated Global and Local Optimization Methods for Atomistic Force Field Development
Dirk Reith, Thorsten Köddermann, Marco Hülsmann, Andreas Krämer and Karl N. Kirschner