Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session T00: Poster Session III (1pm-4pm PST)
1:00 PM,
Thursday, March 9, 2023
Room: Exhibit Hall (Forum Ballroom)
Sponsoring
Unit:
APS
Abstract: T00.00325 : PySAGES: Enhanced Sampling for Ab Initio Dynamics and Machine Learning Potentials*
Presenter:
Yezhi Jin
(The University of Chicago)
Authors:
Gustavo R Perez Lemus
(University of Chicago)
Pablo Zubieta
(The University of Chicago)
Juan J De Pablo
(University of Chicago)
Yezhi Jin
(The University of Chicago)
Overall, we hope to convey how PySAGES can be used to accelerate the study and analysis of molecular dynamics simulation as well as the design of molecules and materials in a wide range of areas.
*This work is supported by the Department of Energy, Basic Energy Sciences, Materials Science and Engineering Division, through the Midwest Integrated Center for Computational Materials (MICCoM).
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