Session: Recent Advances in Molecular Simulation Methods II (2009 Annual Meeting)

Description:

We seek theoretical and computational contributions in the development of novel methods for the simulation of atomic and molecular systems. Topics of interest include but are not limited to Monte Carlo, molecular dynamics, Brownian Dynamics, Dissipative Particle Dynamics and quantum mechanical methods, as well as novel concepts and methods in multi-scale modeling in space and/or time.

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

Michael R. Shirts
Assistant Professor
University of Virginia
Chemical Engineering
102 Engineers Way
Charlottesville, VA 22904-4741
Phone Number: 434-243-1821
Email: michael.shirts@virginia.edu

Co-Chair:

C. Heath Turner

Papers:

167a

GROW: a GRadient-Based Optimization Workflow for Model Building Beyond Manual Intervention
Marco Hülsmann, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI); Jadran Vrabec, University of Stuttgart; Astrid Maaß, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI); Thorsten Köddermann, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI); Dirk Reith, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI)

167b

Accurate Kirkwood-Buff Integrals From Molecular Dynamics Simulations
Rasmus Wedberg, DTU; John P. O'Connell, University of Virginia; Günther Peters, Technical University of Denmark; Jens Abildskov, Technical University of Denmark

167h

High-Throughput Catalysis and Information Management
Michael Doyle, Accelrys Inc.

167d

Limitations and Recommendations for the Calculation of Shear Viscosity Using Reverse Nonequilibrium Molecular Dynamics
Craig M. Tenney, University of Notre Dame; Edward J. Maginn, University of Notre Dame

167e

Study of Proton Transport Using Reactive Molecular Dynamics
Myvizhi Esai Selvan, University of Tennessee; David J. Keffer, University of Tennessee; Shengting Cui, University of Tennessee; Stephen J. Paddison, University of Tennessee

167f

Field-Biased Molecular Simulation Methods for Hard Sphere Polymer Chains
J. Richard Elliott, University of Akron; Amir Vahid, University of Akron

167g

Field Theoretic Simulations in the Gibbs Ensemble
Robert A. Riggleman, University of California, Santa Barbara; Glenn H Fredrickson, University of California, Santa Barbara

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

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