Evaluation of Sampling Methods on Performance of Bayesian Parameter Estimation During Refinement of Empirical Molecular Dynamics Potentials

Dec 7, 2021
11:55am - 12:10pm

DS02-Virtual

Troy Gustke

Gaurav Anand

Fangxi Wang

Troy Gustke¹,Abhishek Sose¹,Gaurav Anand¹,Fangxi Wang¹,Aditya (Ashi) Savara²,Sanket Deshmukh¹

Virginia Tech¹,Oak Ridge National Laboratory²

Enrique Martinez, Clemson University

David Aristoff, Colorado State University

Jutta Rogal, New York University

Gideon Simpson, Drexel University

Richard Henning

Manon Michel