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