Workshop Details
Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces
06/14/2015 - 06/18/2015
Meeting Description:

Molecular simulation and quantum chemistry software is an integral part of chemistry and chemical biology, and has been broadly adopted by academic researchers and industry scientists. Next generation scientific breakthroughs that utilize chemical software will be enabled by the deployment of state of the art theoretical models and algorithms that are translated into a sustainable software framework rapidly implemented on emergent high performance computing platforms. Advanced potential energy surfaces, defined as classical or quantum mechanical treatments beyond widely available classical fixed charge pairwise-additive force fields, are encountering software-related obstacles that inhibit their application to grand challenge chemistry problems: computational cost of the theoretical models, lack of innovation in approximate polarizable models and algorithms that can mitigate the cost, limited dissemination to a broad range of community codes, under-developed software interfaces between theoretical models, and lagging quality software implementations on HPC architectures and newer GPU and multicore hardware. We propose to invite a broad cross section of the computational chemistry software community involved in chemical and biochemical applications, force field development, electronic structure methods, molecular dynamics algorithms, and software engineering and computer science experts, to discuss how to directly tackle these software obstacles.


If you are interested in attending a meeting, but have not received an invitation, please contact the workshop organizer about availability before registering. Most TSRC meetings are very small, typically only about 25 people.

Teresa Head-Gordon, UC Berkeley
Jay Ponder, University Washington St. Louis
Jonathan Essex, U. Southampton

Supporting Files:

Meeting Venue:

Telluride Elementary School
447 West Columbia Avenue Telluride, CO 81435

Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces Registered Meeting Participants:
Participant Organization
Albaugh, Alex UC Berkeley
Bradshaw, Richard University of Southampton
Brooks, Bernard National Institutes of Health
Demerdash, Omar UC Berkeley
Eastman, Peter Stanford University
Essex, Jonathan University of Southampton
HeadGordon, Teresa UC Berkeley
Lu, Chao Washington University
Margul, Daniel New York University
Moradi, Mahmoud University of Illinois at Urbana-Champaign
Nerenberg, Paul Caltech
Piquemal, Jean-Philip Sorbonne Universités, Université pierre et Marie C
Ponder, Jay Washington University
Rackers, Joshua Washington University
Rhee, Young Min POSTECH
Rick, Steve University of New Orleans
Schnieders, Michael The University of Iowa
Shao, Yihan Q-Chem/NIH
Simmonett, Andrew National Institutes of Health
Skylaris, Chris University of Southampton
Swails, Jason Rutgers University
Todorov, Ilian STFC Daresbury Laboratory
Tuckerman, Mark University
Wang, Lee-Ping Stanford University
Wang, Qiantao The University of Texas at Austin
Yang, Wei Florida State University

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