2015 AIChE Annual Meeting Proceedings

Session: Software Engineering in and for the Molecular Sciences

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

Eric Jankowski, Boise State University
Coray M. Colina, Pennsylvania State University

Presentations

03:15 PM

(231a) Cheml- a Machine Learning and Informatics Program Suite for the Chemical and Materials Sciences
Johannes Hachmann, Mojtaba Haghighatlari

03:45 PM

(231b) A Molecular Workbench for Computational Soft Materials
Frederick Phelan, Thomas Rosch, Cheol Jeong, Alden Dima, Mary Brady, Sharief Youssef

04:05 PM

(231c) Mdn: A Web Portal for Network Analysis of Molecular Dynamics Simulations
André A. S. T. Ribeiro, Vanessa Ortiz

04:25 PM

(231d) Development of the Parallel Gibbs Ensemble Monte Carlo Simulation Engine Gomc
Jason R. Mick, Loren Schwiebert, Brock Jackman, Kamel I. Rushaidat, Mohammad Barhaghi, Yuanzhe Li, Younes Nejahi, Jeffrey J. Potoff

04:45 PM

(231e) Scalable Forward Flux Sampling, Scaffs: Enabling Large Scale Simulations of Rare Events
Sapna Sarupria, Ryan DeFever, Walter Hanger, Linh Ngo, Amy Apon