Journal article Open Access
High-productivity, high-performance workflow for virus-scale electrostatic simulations with Bempp-Exafmm (meshes and pqr files)
Wang, Tingyu;
Cooper, Christopher D.;
Betcke, Timo;
Barba, Lorena A.
Meshes and pqr files to reproduce the results for the article High-productivity, high-performance workflow for virus-scale electrostatic simulations with Bempp-Exafmm.
For instructions on how to run our repro-pack, see https://github.com/barbagroup/bempp_exafmm_paper/tree/master/repro-pack. The mesh files in mesh.zip should be placed in repro-pack/mesh folder, and the pqr files in pqr.zip should be placed in repro-pack/pqr folder.
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| All versions | This version | |
|---|---|---|
| Views | 135 | 135 |
| Downloads | 29 | 29 |
| Data volume | 2.3 GB | 2.3 GB |
| Unique views | 129 | 129 |
| Unique downloads | 22 | 22 |
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)