168 Recent Advances in Molecular Simulation III

Monday, October 29, 2012: 3:15 PM
415 (Convention Center )
Description:
Contributions describing recent advances in the application of molecular simulation methods to any area of application. Contributions examining thermodynamic properties are particularly appropriate for this session.

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
J. Ilja Siepmann
Email: siepmann@umn.edu

Co-Chair:
Shaji Chempath
Email: shaji@berkeley.edu


3:15 PM
(168a) Building a Better Pppm: Incorporating Long-Range Dispersion Interactions
Rolf E. Isele-Holder, Paul S. Crozier and Ahmed E. Ismail

3:35 PM
(168b) Precise Simulation of Fluid-Solid Transitions Using Constrained Cell Models
Michael Nayhouse, Vincent R. Heng and G. Orkoulas

3:55 PM
(168c) Obtaining the Contribution of Individual Atoms to the Energy and Stress Tensor From the Ewald and P3M Lattice Sum Methods
Stan G. Moore, Timothy W. Sirk, Dean R. Wheeler and Eugene F. Brown

4:15 PM
(168d) Parallel Tempering Metadynamics in the Well Tempered Ensemble: Getting More and Spending Less
Jim Pfaendtner, Michael Deighan and Max Bonomi

4:35 PM
(168e) Identifying the Reaction Coordinate without Transition Paths: Dynamically Self-Consistent Projections
Baron Peters, Peter Bolhuis, Ryan Gotchy Mullen and Joan-Emma Shea

4:55 PM
(168f) On-the-Fly Free-Energy Parameterization Using Temperature-Accelerated MD
Cameron F. Abrams and Eric Vanden-Eijnden

5:15 PM
(168g) Using Multistate Reweighting to Rapidly Explore Molecular Parameter Space
Himanshu Paliwal and Michael R. Shirts
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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