Development of Intermolecular Potential Models

Tuesday, October 18, 2011: 12:30 PM
102 B (Minneapolis Convention Center)

The reliability of molecular simulation results is ultimately dependent upon the efficacy of the intermolecular interactions that underpin the simulation. Consequently, development of accurate and reliable intermolecular potentials is critical for improved simulation capabilities. Extensive validation of developed intermolecular potentials is needed to ensure that simulation results are accurate and reproducible over a range of systems and conditions. We seek papers for this session dealing with development of potential models and force fields as obtained from experiment, quantum mechanical calculations, data inversion, etc. We also seek papers reporting extensive validation of potentials and force fields for a wide range of substances for condensed or solid phases at ambient or extreme conditions. Theoretical and methodological studies are also appropriate. Reactive force fields are welcome.

Thermodynamics and Transport Properties
Computational Molecular Science and Engineering Forum (21)

Michael R. Shirts

Saivenkataraman Jayaraman

12:47 PM
(289b) Force Field Development for Uranyl Systems
Neeraj Rai, Surya P. Tiwari and Edward J. Maginn

1:04 PM
(289c) Ensuring Reliability, Reproducibility and Transferability In Atomistic Simulations: The Knowledgebase of Interatomic Models (
Ellad B. Tadmor, Ryan S. Elliott, James P. Sethna, Ronald E. Miller, Chandler A. Becker, Valeriu Smirichinski and Trevor J. Wennblom

1:19 PM
(289d) KIM Application Programmming Interface As a Standard for Molecular Simulations
Valeriu Smirichinski, Ryan S. Elliott, Ellad B. Tadmor, James P. Sethna, Ronald E. Miller and Chandler A. Becker

1:34 PM

2:08 PM
(289g) Development of the TraPPE Force Field for Substituted Arenes, Heteroarenes, and Cyclic Alkanes and Ethers
J. Ilja Siepmann, Neeraj Rai, Katie A. Maerzke, Rebecca K. Lindsey and Samuel J. Keasler

2:42 PM
(289i) Development of An Optimized Intermolecular Potential for Sulfur Dioxide
Jeffrey J. Potoff, MaryBeth H. Ketko and Ganesh Kamath
See more of this Group/Topical: Engineering Sciences and Fundamentals