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
Ismail, A. E., Crozier, P. S.

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
Moore, S. G., Sirk, T. W., Wheeler, D. R., Brown, E. F.

04:15 PM

(168d) Parallel Tempering Metadynamics in the Well Tempered Ensemble: Getting More and Spending Less
Pfaendtner, J., Deighan, M., Bonomi, M.

04:35 PM

(168e) Identifying the Reaction Coordinate without Transition Paths: Dynamically Self-Consistent Projections
Peters, B., Bolhuis, P.

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