My applications at LRZ

  • Chemie und Materialwissenschaften
    GAMESS Quantum Chemistry CPMD ab initio molecular dynamics
    CP2K molecular simulations Gaussian (ab initio) code
    GROMACSMolecular Dynamics Package MOLPROAb-initio programs for molecular electronic
    NAMDMolecular Dynamics of Large Biomolecules NWChem quantum mechanical
    Quantum ESPRESSO VASP - Vienna ab initio simulation package
    Siesta Electronic Structure and Molecular Dynamics WIEN2k electronic structure calculations
    CHARMM Macromolecular Mechanics Global Arrays
    ABINITDFT code Schrödinger Software
    CASTEP
  • Chemie Software für die molekulare Visualisierung

      Molden Package for displaying Molecular Density

      Maestro Graphical user interface

      Molekel three-dimensional molecular graphics package

      gOpenMol is a tool for the visualization and analysis

  • Mathematische Programmbibliotheken

      SUNDIALS SUite of Nonlinear and DIfferential/ALgebraic equation Solvers

      The NAG Toolbox for MATLAB

  • Engineering and Finite Element Software

      Ansys Finite Elemente Programm

      ICEM CFD and Fluent

    Links: parallelisation, Debugging and optimisation on a wide range of HPC systems

    Message Passing Interface (MPI) OpenMP
    Open MPI Debugging with totalview
    Vampir graphical analysis Performance Analyzer Saslasca
    Performance Analyzer Intel Threading Analysis
    Papi-Performance Application Programming Interface Periscope is a scalable automatic performance analysis tool

    Physics World

    Physics and technology news World of Physics
    Fundamental Physical Constants Algorithms and Libraries for Physics Simulations
    The American Physical Society (APS) xxx@uni-augsburg.de
    xxx@lanl.gov Deutsche Forschungsgemeinschaft (DFG)
    Deutsche Forschungsgemeinschaft (DFG)

    Computing

  • The Unix environment
  • The GNU Operating System
  • Getting Debian
  • Apache Software Foundation

    Language Tools

  • dictionary German <-> English
  • Translate text/or web page

      My e-mail address is email allalen@lrz.de

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