231 Software Engineering in and for the Molecular Sciences

Monday, November 9, 2015: 3:15 PM - 5:45 PM
255A (Salt Palace Convention Center)

Description:
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.

Sponsor:
Computational Molecular Science and Engineering Forum
Chair:
Frank T. Willmore Email: frankwillmore@gmail.com
Co-chairs:
Eric Jankowski Email: ericjankowski@boisestate.edu
Coray M. Colina Email: colina@matse.psu.edu


3:15 PM
(231a) Cheml- a Machine Learning and Informatics Program Suite for the Chemical and Materials Sciences
Johannes Hachmann and Mojtaba Haghighatlari


3:45 PM
(231b) A Molecular Workbench for Computational Soft Materials
Frederick R. Phelan Jr., Thomas Rosch, Cheol Jeong, Alden Dima, Mary Brady and Sharief Youssef


4:05 PM
(231c) Mdn: A Web Portal for Network Analysis of Molecular Dynamics Simulations
André A. S. T. Ribeiro and Vanessa Ortiz


4:25 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 and Jeffrey J. Potoff


4:45 PM
(231e) Scalable Forward Flux Sampling, Scaffs: Enabling Large Scale Simulations of Rare Events
Ryan DeFever, Walter Hanger, Linh Ngo, Amy Apon and Sapna Sarupria
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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