| Wednesday, 2 November 2005: 12:30 PM-3:00 PM | |||
| 263 (Cincinnati Convention Center) | |||
Computational Molecular Science and Engineering Forum (21) | |||
| #372 - Recent Advances in Molecular Simulation I (21001) | |||
| We seek theoretical and computational contributions in the development of novel methods for the simulation of atomic and molecular systems. Topics of interest include Monte Carlo, Molecular dynamics, and Quantum mechanic methods, as well as novel concepts and methods in multi-scale modeling. | |||
| CoChair: | Shekhar Garde | ||
| Chair: | Fernando A Escobedo | ||
| 12:30 PM | 372a | Multiscale Modeling and Density of States Monte Carlo of Different Glass Formers Qi Sun, Jayeeta Ghosh, Florence Pon, Roland Faller | |
| 12:50 PM | 372b | Order Parameter Density of States Monte Carlo Simulations Manan Chopra, Juan J. De Pablo | |
| 1:10 PM | 372c | Towards More Realistic Nonequilibrium Molecular Dynamics Simulations Jerome P. Delhommelle | |
| 1:30 PM | 372d | Rapid Shear Viscosity Calculation by Momentum Impulse Relaxation Molecular Dynamics (Mir-MD) Manish S. Kelkar, Edward J. Maginn | |
| 1:50 PM | 372e | A Hamiltonian-Based Algorithm for Rigorous Molecular Dynamics Simulation in the Nve, Nvt, Npt, and Nph Ensembles David J. Keffer, Chunggi Baig, Brian Edwards | |
| 2:10 PM | 372f | Probing Ion Energetics in the Gramicidin a Channel Using Non-Additive Force Fields Sandeep A. Patel, Charles L. Brooks, III | |
| 2:30 PM | 372g | Importance of Including Long-Range Interactions in Simulations of Biologically Relevant 2d Surfaces Jeffery B. Klauda, Xiongwu Wu, Richard W. Pastor, Bernard R. Brooks | |
| Sponsor: | Computational Molecular Science and Engineering Forum | ||
| Cosponsors: | Engineering Sciences and Fundamentals | ||
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