Thursday, November 20, 2008: 12:30 PM-3:00 PM
Room 201-C (Pennsylvania Convention Center)

Computational Molecular Science and Engineering Forum (21)

#669 - Recent Advances in Molecular Simulation Methods II (21009)
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.
Chair:Roland Faller
CoChair:Marcus G. Martin
CoSponsor(s):Thermodynamics and Transport Properties (01a)
12:30 PMEfficient Potential of Mean Force Calculations through Monte Carlo Simulations
Lorant Janosi, Manolis Doxastakis
12:50 PMRigorous Algorithms for Ensemble Overlap and Model Development Using the Relative Entropy
M. Scott Shell
1:10 PMA Fast Heuristic for Predicting Ordered Arrangements of Strongly Interacting Particles
Eric Jankowski, Sharon C. Glotzer
1:30 PMDevelopment and Application of a Hybrid Method Involving Interpolation and Ab Initio Calculations for the Determination of Transition States
Anthony Goodrow, Alexis T. Bell, Martin Head-Gordon
1:50 PMMulticomponent Gauge Cell Monte Carlo Method: Determination of Chemical Potentials in Dense and Inhomogeneous Systems
Aleksey Vishnyakov, Alexander V. Neimark
2:10 PMIncluding Convection In Lattice Kinetic Monte Carlo Simulations
Matthew H. Flamm, Scott L. Diamond, Talid R. Sinno
2:30 PMNew Techniques for Simulating Crystals
Martin B. Sweatman

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