Journal article
Weighted ensemble: Recent mathematical developments
The Journal of chemical physics
05 Dec 2022
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
The weighted ensemble (WE) method is an enhanced sampling strategy based on periodically replicating and pruning trajectories generated in parallel. WE has grown increasingly popular for computational biochemistry problems, due in part to improved hardware and accessible software implementations. Algorithmic and analytical improvements have also played an important role, and progress has accelerated in recent years.Here, we discuss and elaborate on the WE method from a mathematical perspective, highlighting recent results which enhance the computational efficiency.The mathematical theory reveals a new strategy for optimizing trajectory management that approaches the best possible variance while generalizing to systems of arbitrary dimension.
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Details
- Title
- Weighted ensemble: Recent mathematical developments
- Creators
- David Aristoff - Colorado State UniversityJeremy Copperman - Oregon Health & Science UniversityGideon Simpson - Drexel UniversityRobert J Webber - California Institute of TechnologyDaniel Zuckerman - Oregon Health & Science University
- Publication Details
- The Journal of chemical physics
- Publisher
- American Institute of Physics (AIP)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Mathematics
- Web of Science ID
- WOS:000908377200005
- Scopus ID
- 2-s2.0-85145880627
- Other Identifier
- 991019436058904721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical