Software Engineering in and for the Molecular Sciences | AIChE

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Software Engineering in and for the Molecular Sciences

Chair(s)

Jankowski, E., Boise State University

Co-chair(s)

Colina, C., University of Florida
Willmore, F. T., National Institute of Standards and Technology

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.

Presentations

12:30 PM
(736a) Automated Tests for Physical Validity in Molecular Dynamics and Monte Carlo Simulations
12:44 PM
(736b) Recent Developments in the HOOMD Simulation Ecosystem
1:04 PM
(736c) Using Graphs to Quantify Energetic and Structural (dis)Order in Organic Thin Films
1:18 PM
(736d) Interactive Extensible Molecular Simulations with Etomica
1:38 PM
(736e) A General Algorithm for Efficient Reverse-Mapping of Coarse-Grained Configurations to the Atomistic Scale
1:52 PM
(736f) Mosdef: Molecular Simulation and Design Framework
2:12 PM
(736g) Massively-Parallel Mesoscale Hydrodynamics on Graphics Processing Units
2:26 PM
(736h) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
2:46 PM
(736i) Using the k-d Tree Data Structure to Accelerate Monte Carlo Simulations

Topics 

Computational Molecular Engineering
Computing and Systems Engineering

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Pricing

Individuals

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

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