2022 Annual Meeting

Session: Recent Advances in Molecular Simulation Methods

Chair

Howard, M., University of Texas At Austin

Co-Chair

Zerze, G. H., Princeton University

Presentations

12:30 PM

(103a) Brownian Bridges for Stochastic Chemical Processes – Applications and Approximation Method
Narsimhan, V., Wang, S., Venkatesh, A., Ramkrishna, D.

12:45 PM

(103b) Supervised Learning and the Finite-Temperature String Method for Computing Committor Functions and Reaction Rates
Hasyim, M., Batton, C., Mandadapu, K. K.

01:15 PM

(103d) Systematic Control of Collective Variables Learned from Variational Autoencoders
Monroe, J. I., Shen, V. K.

01:30 PM

(103e) Accelerated Free Energy Calculations By Joint Biasing in Configurational and Alchemical Space in Metadynamics
Hsu, W. T., Merz, P., Bussi, G., Shirts, M.

01:45 PM

(103f) Exploring Low-Energy Regions of Glassy Potential Energy Landscapes
Thirumalaiswamy, A., Riggleman, R., Crocker, J. C.

02:00 PM

(103g) Ordinary Least Squares, Extraordinary Overconfidence: Towards Improved Statistical Estimators for Particle Diffusivity
Silmore, K., Li, Y., Wang, G. J.

02:15 PM

(103h) How to Quantify Spatial Variations in Diffusivity in Molecular Dynamics Simulations.
Haji-Akbari, A., Domingues, T., Coifman, R.

02:30 PM

(103i) Leveraging the Wolf Method for Electrostatics to Extend Time and Length Scales Accessible By Monte Carlo Simulations
Schwing, G., Barhaghi, M. S., Crawford, B., Schwiebert, L., Potoff, J.

02:45 PM

(103j) py-MCMD: Hybrid Monte Carlo – Molecular Dynamics Simulations
Crawford, B., Barhaghi, M. S., Schwing, G., Hardy, D., Stone, J., Schwiebert, L., Potoff, J., Tajkhorshid, E.