Wednesday, November 19, 2008: 12:30 PM-3:00 PM
Room 201-C (Pennsylvania Convention Center)

Computational Molecular Science and Engineering Forum (21)

#506 - Recent Advances In Molecular Simulation Methods I (21008)
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:Marcus G. Martin
CoChair:Roland Faller
CoSponsor(s):Emerging Technology (07p)
Thermodynamics and Transport Properties (01a)
12:30 PMOn the Role of Inherent Structure Dynamics In Glass-Forming Materials
Dimitrios Tsalikis, Nikolaos Lempesis, Georgios C. Boulougouris, Doros N. Theodorou
12:50 PMNovel Monte Carlo Algorithm to Sample Intramolecular Degrees of Freedom of Linear, Branched and Cyclic Molecules with Fixed Bond Length Constraints
Jindal K. Shah, Edward J. Maginn
1:10 PMOptimizing Sampling and Staging for Simulations of Rare Events Via Forward Flux Sampling Schemes
Ernesto E. Borrero-Quintana, Fernando Escobedo
1:30 PMSimulating Nucleation. A New Approach to Overcome the Free Energy Barrier
Isamu Kusaka
1:50 PMStatistically Optimal Free Energy Estimates from Sparsely Chosen States
Michael R. Shirts, John D. Chodera
2:10 PMFast off-Lattice Monte Carlo Simulations of Polymeric Systems
Yuhua Yin, Qiang Wang
2:30 PMMolecular Dynamics In the Isothermal-Isobaric Ensemble: Discontinuous Potentials
Mark J. Uline, David S. Corti

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