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

Monday, November 9, 2009: 3:15 PM

Tennessee C (Gaylord Opryland Hotel)

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
Email: michael.shirts@virginia.edu

Co-Chair:

C. Heath Turner
Email: hturner@eng.ua.edu

3:15 PM

(167a) GROW: a GRadient-Based Optimization Workflow for Model Building Beyond Manual Intervention
Marco Hülsmann, Jadran Vrabec, Astrid Maaß, Thorsten Köddermann and Dirk Reith

3:35 PM

(167b) Accurate Kirkwood-Buff Integrals From Molecular Dynamics Simulations
Rasmus Wedberg, John P. O'Connell, Günther Peters and Jens Abildskov

3:55 PM

(167h) High-Throughput Catalysis and Information Management
Michael Doyle

4:15 PM

(167d) Limitations and Recommendations for the Calculation of Shear Viscosity Using Reverse Nonequilibrium Molecular Dynamics
Craig M. Tenney and Edward J. Maginn

4:35 PM

(167e) Study of Proton Transport Using Reactive Molecular Dynamics
Myvizhi Esai Selvan, David J. Keffer, Shengting Cui and Stephen J. Paddison

4:55 PM

(167f) Field-Biased Molecular Simulation Methods for Hard Sphere Polymer Chains
J. Richard Elliott and Amir Vahid

5:15 PM

(167g) Field Theoretic Simulations in the Gibbs Ensemble
Robert A. Riggleman and Glenn H. Fredrickson

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