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Libraries and Supercomputer Applications

Last Updated: Monday, 05 September 2016

Library: "Supercomputers in Science, High Technologies and Practice"

The following educational topics are included in the library:

  • Force Fields (Amber and Charmm)
  • Bioinformatics
  • Molecular Dynamics ( GROMACS , NAMD, LAMMPS)
  • Free Energy Calculation ,Grand Canonical Monte Carlo
  • Binding free energy calculations
  • Computational structural biology
  • Ab initio Molecular Dynamics
  • Ligand – protein and protein - protein docking (DOCK 6.7, Ligand Database ZINC, ZDOC, HADDOCK)
  • Multiscale Simulation Methods for Soft Matter and Biological Systems
  • Molecular and Quantum Mechanics
  • Quantum Mechanics with application in Molecular Simulations (CPMD, CP 2 K, Quantum Espresso, GAMESS)
  • Quantum Mechanics and Molecular Mechanics Simulations( NWChem)
  • Molecular Dynamics in the Material Science at the atom level, including metal clusters ( LAMMPS, DL_POLY, ReaxFF Force Fields)
  • Predicting the 3D structure of proteins (Rosetta 3, CASP 7)
  • Virtual screening and structure-based drug design, In silico drug design
  • Computational Fluid Dynamics ( OpenFOAM)
  • Aerodynamics Simulation (Direct Numerical Simulation of Sandia -DNS)
  • Large Eddy Simulations (MIRANDA of LLNL and Large Eddy Simulations Code)
  • Nuclear Reactor Cooling Simulations (NURESIM Library)
  • Gas and Coal Combustions Optimization ( Saturne, Syrthes and Salome of Électricité de France)
  • Seismic Wave Propagation Simulations, Object Impact and Hazard Risk Calculations (SPECFEM3D, Seissol и Mka3D of the Commissariat à l’Energie Atomique)
  • Methods and Algorithms for Intel Xeon Phi Cluster
  • Human Brain Project, Neuromorphics Computing
  • 3D Nanoelectronics
  • Supercomputer and Supercomputing
  • Future Exascale Computing
  • China ISC 16

 The library also contains published articles, which provide illustrations of concrete results from the application of supercomputers to the various areas of science and practice.

The sections on "Supercomputer and Supercomputing" and "Future Exascale Computing"contain many articles dealing with the structures, architecture and organization of various supercomputer models and communication networks that links between dozens and hundreds processors. Publications related to "Human Brain Project" are collected in section "Neuro Computer".

Prof. Stoyan Markov

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