Software Engineering in and for the Molecular Sciences I

Chair(s):
Willmore, F. T., National Institute of Standards and Technology
Co-chair(s):
Colina, C. M., Pennsylvania State University
Jankowski, E., University of Colorado at Boulder

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.

Papers:
12:30 PM
(349a) The Need for New Tools to Explore Hypothetical Molecular Systems
12:55 PM
(349b) HOOMD-Blue - Development of a Highly Scalable General Purpose Molecular Dynamics Code
1:20 PM
(349c) Methods for Free Energy Calculations and Other Enhancements in the Gromacs Molecular Simulation Package
1:45 PM
(349d) Catmap: A Software Package for Descriptor-Based Micro-Kinetic Mapping of Catalytic Trends
2:10 PM
(349e) Accelerating the Discrete Element Method for Faceted Particles Using HOOMD-Blue
2:35 PM
(349f) Automated Global and Local Optimization Methods for Atomistic Force Field Development
Topics: 
Thermodynamics

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Individuals

AIChE Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00