2022 Annual Meeting

Session: Recent Advances in Molecular Simulation Methods

Chair

Michael Howard, University of Texas At Austin

Co-Chair

Gul H. Zerze, Princeton University

Presentations

12:30 PM

(103a) Brownian Bridges for Stochastic Chemical Processes – Applications and Approximation Method
Vivek Narsimhan, Shiyan Wang, Anirudh Venkatesh, Doraiswami Ramkrishna

12:45 PM

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

01:15 PM

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

01:30 PM

(103e) Accelerated Free Energy Calculations By Joint Biasing in Configurational and Alchemical Space in Metadynamics
Wei-Tse Hsu, Pascal Merz, Giovanni Bussi, Michael Shirts

01:45 PM

(103f) Exploring Low-Energy Regions of Glassy Potential Energy Landscapes
Amruthesh Thirumalaiswamy, Robert Riggleman, John C. Crocker

02:00 PM

(103g) Ordinary Least Squares, Extraordinary Overconfidence: Towards Improved Statistical Estimators for Particle Diffusivity
Kevin Silmore, Yuanhao Li, Gerald J. Wang

02:15 PM

(103h) How to Quantify Spatial Variations in Diffusivity in Molecular Dynamics Simulations.
Amir Haji-Akbari, Tiago Domingues, Ronald Coifman

02:30 PM

(103i) Leveraging the Wolf Method for Electrostatics to Extend Time and Length Scales Accessible By Monte Carlo Simulations
Gregory Schwing, Mohammad Soroush Barhaghi, Brad Crawford, Loren Schwiebert, Jeffrey Potoff

02:45 PM

(103j) py-MCMD: Hybrid Monte Carlo – Molecular Dynamics Simulations
Brad Crawford, Mohammad Soroush Barhaghi, Gregory Schwing, David Hardy, John Stone, Loren Schwiebert, Jeffrey Potoff, Emad Tajkhorshid