PySAGES: flexible, advanced sampling methods accelerated with GPUs
Abstract Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of the relevant underlying free energy landscapes. In...
Main Authors: | Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo R. Pérez-Lemus, Riccardo Alessandri, Siva Dasetty, Trung D. Nguyen, Cintia A. Menéndez, Yiheng Wu, Yezhi Jin, Yinan Xu, Samuel Varner, John A. Parker, Andrew L. Ferguson, Jonathan K. Whitmer, Juan J. de Pablo |
---|---|
Format: | Article |
Language: | English |
Published: |
Nature Portfolio
2024-02-01
|
Series: | npj Computational Materials |
Online Access: | https://doi.org/10.1038/s41524-023-01189-z |
Similar Items
-
Metaprogramming GPUs with Sh /
by: 245027 McCool, Michael, et al.
Published: (2004) -
Designing scientific applications on GPUs /
by: Couturier, Raphal͡, editor
Published: (2014) -
Accelerated test execution using GPUs
by: Rajan, A, et al.
Published: (2014) -
Accelerated test execution using GPUs
by: Rajan, A, et al.
Published: (2014) -
Acceleration of Approximate Matrix Multiplications on GPUs
by: Takuya Okuyama, et al.
Published: (2023-07-01)