| 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 PM | 506a | On the Role of Inherent Structure Dynamics In Glass-Forming Materials Dimitrios Tsalikis, Nikolaos Lempesis, Georgios C. Boulougouris, Doros N. Theodorou | |
| 12:50 PM | 506b | Novel 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 PM | 506c | Optimizing Sampling and Staging for Simulations of Rare Events Via Forward Flux Sampling Schemes Ernesto E. Borrero-Quintana, Fernando Escobedo | |
| 1:30 PM | 506d | Simulating Nucleation. A New Approach to Overcome the Free Energy Barrier Isamu Kusaka | |
| 1:50 PM | 506e | Statistically Optimal Free Energy Estimates from Sparsely Chosen States Michael R. Shirts, John D. Chodera | |
| 2:10 PM | 506f | Fast off-Lattice Monte Carlo Simulations of Polymeric Systems Yuhua Yin, Qiang Wang | |
| 2:30 PM | 506g | Molecular Dynamics In the Isothermal-Isobaric Ensemble: Discontinuous Potentials Mark J. Uline, David S. Corti | |
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