Session: Recent Advances in Molecular Simulation III (2012 Annual Meeting)

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
University of Minnesota
Chemistry
207 Pleasant St. SE
Minneapolis, MN 55455-0431
Fax Number: 612-626-7541
Email: siepmann@umn.edu

Co-Chair:

Shaji Chempath
ExxonMobil
Fax Number: 510-642-4778
Email: shaji@berkeley.edu

Papers:

168a

Building a Better Pppm: Incorporating Long-Range Dispersion Interactions
Rolf E. Isele-Holder, RWTH Aachen University; Paul S. Crozier, Sandia National Laboraotry, DOE; Ahmed E. Ismail, RWTH Aachen University

168b

Precise Simulation of Fluid-Solid Transitions Using Constrained Cell Models
Michael Nayhouse, UCLA; Vincent R. Heng, UCLA; G. Orkoulas, University of California at Los Angeles

168c

Obtaining the Contribution of Individual Atoms to the Energy and Stress Tensor From the Ewald and P3M Lattice Sum Methods
Stan G. Moore, Brigham Young University; Timothy W. Sirk, Army Research Laboratory; Dean R. Wheeler, Brigham Young University; Eugene F. Brown, Virginia Tech

168d

Parallel Tempering Metadynamics in the Well Tempered Ensemble: Getting More and Spending Less
Jim Pfaendtner, University of Washington; Michael Deighan, University of Washington; Max Bonomi, University of California San Francisco

168e

Identifying the Reaction Coordinate without Transition Paths: Dynamically Self-Consistent Projections
Baron Peters, University of California Santa Barbara; Peter Bolhuis, University of Amsterdam; Ryan Gotchy Mullen, University of California; Joan-Emma Shea, University of California

168f

On-the-Fly Free-Energy Parameterization Using Temperature-Accelerated MD
Cameron F. Abrams, Drexel University; Eric Vanden-Eijnden, New York University

168g

Using Multistate Reweighting to Rapidly Explore Molecular Parameter Space
Himanshu Paliwal, University of Virginia; Michael R. Shirts, University of Virginia

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

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