Published April 15, 2021
| Version v1
Dataset
Open
Enabling Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms
Authors/Creators
- 1. Paderborn Center for Parallel Computing, Warburger Str. 100, 33098 Paderborn, Germany
- 2. Paderborn Center for Parallel Computing and Department of Computer Science, Paderborn University
- 3. Department of Chemistry, Paderborn University
- 4. Paderborn Center for Parallel Computing and Department of Computer Science, Paderborn University
- 5. Department of Materials, ETH Zürich, CH-8092 Zürich, Switzerland
- 6. HPE Switzerland GmbH, Basel, Switzerland
- 7. Intel Extreme Computing, Software and Systems, Zürich, Switzerland
- 8. Nextmol (Bytelab Solutions SL), Barcelona, Spain and Barcelona Supercomputing Center (BSC)
- 9. Department of Chemistry, University of Zürich
- 10. Paderborn Center for Parallel Computing and Department of Chemistry, Paderborn University
Description
Atomic structure of entire HIV capsid (10.2210/pdb3J3Q/pdb) solvated in water. Periodic cell dimensions: 118.389 x 80.045 x 66.781 nm