Journal article Open Access
High-productivity, high-performance workflow for virus-scale electrostatic simulations with Bempp-Exafmm (manuscript and repro-pack)
Wang, Tingyu;
Cooper, Christopher D.;
Betcke, Timo;
Barba, Lorena A.
This is the archival deposit of the Github repository of our manuscript "High-productivity, high-performance workflow for virus-scale electrostatic simulations with Bempp-Exafmm". It includes all source files for the text and reproducibility packages (repro-pack) for all figures.
The instructions on how to use the repro-pack can be found in repro-pack/README.md. We also provide the meshes and pqr files in a separate deposit: doi:10.5281/zenodo.4568768.
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bempp_exafmm_paper-1.0.zip
md5:762f8876e82879a3d9160310423fe3b1 |
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Indexed in
- Publication date:
- February 28, 2021
- DOI:
-
- Keyword(s):
- boundary integral equation boundary element method fast multipole method Python Poisson-Boltzmann implicit solvent
- Communities:
- License (for files):
- BSD licenses (New and Simplified)