2014 AIChE Annual Meeting

Session: Software Engineering in and for the Molecular Sciences I

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.

Chair

Frank T. Willmore, National Institute of Standards and Technology

Co-Chairs

Coray M. Colina, Pennsylvania State University
Eric Jankowski, University of Colorado at Boulder

Presentations

12:30 PM

(349a) The Need for New Tools to Explore Hypothetical Molecular Systems
Christopher E. Wilmer

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, Sharon C. Glotzer

01:20 PM

(349c) Methods for Free Energy Calculations and Other Enhancements in the Gromacs Molecular Simulation Package
Michael R. Shirts

01:45 PM

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

02:10 PM

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

02:35 PM

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