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Publications
Proceedings
2012 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances in Molecular Simulation III
2012 AIChE Annual Meeting
Session: Recent Advances in Molecular Simulation III
Presentations
03:15 PM
(168a) Building a Better Pppm: Incorporating Long-Range Dispersion Interactions
Ahmed E. Ismail, Paul S. Crozier
03:35 PM
(168b) Precise Simulation of Fluid-Solid Transitions Using Constrained Cell Models
03:55 PM
(168c) Obtaining the Contribution of Individual Atoms to the Energy and Stress Tensor From the Ewald and P3M Lattice Sum Methods
Stan G. Moore, Timothy W. Sirk, Dean R. Wheeler, Eugene F. Brown
04:15 PM
(168d) Parallel Tempering Metadynamics in the Well Tempered Ensemble: Getting More and Spending Less
Jim Pfaendtner, Michael Deighan, Max Bonomi
04:35 PM
(168e) Identifying the Reaction Coordinate without Transition Paths: Dynamically Self-Consistent Projections
Baron Peters, Peter Bolhuis
04:55 PM
(168f) On-the-Fly Free-Energy Parameterization Using Temperature-Accelerated MD
05:15 PM
(168g) Using Multistate Reweighting to Rapidly Explore Molecular Parameter Space
