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Recent Advances in Molecular Simulation Methods I

Monday, November 9, 2009: 12:30 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


12:30 PM
(113a) Coarse-Grained Lattice Monte Carlo Simulations of Continuous Systems
Xiao Liu, Warren D. Seider and Talid Sinno

12:50 PM
(113b) Fast Lattice Monte Carlo Simulations of Soft Materials
Qiang Wang

1:10 PM
(113c) Direct Simulation Approach for Computing the Interfacial Free Energy for Nucleation From Solution
Nathan Duff and Baron Peters

1:30 PM
(113d) Simulations of Phase Transitions, Metastability, and Nucleation Via Spatial Updating and Tempering Techniques
G. Orkoulas

1:50 PM
(113e) Multiscale Optimization of Coarse-Grained Models Via the Relative Entropy
Aviel Chaimovich and M. Scott Shell

2:10 PM
(113g) A Benchmark Set for Validating and Testing Free Energy Estimation Methods in Molecular Design
Michael R. Shirts

2:30 PM
(113h) A New Method to Obtain Chemical Potential Differences in Periodic Molecular Simulations
Stan G. Moore and Dean R. Wheeler
See more of this Group/Topical: Computational Molecular Science and Engineering Forum