Computational Chemistry

  1. Computational Tools and Software
    1. Quantum Chemistry Packages
      1. Gaussian
        1. ORCA
          1. Q-Chem
            1. NWChem
              1. Psi4
                1. GAMESS
                2. Molecular Dynamics Software
                  1. GROMACS
                    1. AMBER
                      1. CHARMM
                        1. NAMD
                          1. LAMMPS
                            1. OpenMM
                            2. Visualization Tools
                              1. VMD
                                1. PyMOL
                                  1. ChimeraX
                                    1. Avogadro
                                      1. GaussView
                                        1. Molden
                                        2. Analysis Software
                                          1. MDAnalysis
                                            1. MDTraj
                                              1. CPPTRAJ
                                                1. VMD Plugins
                                                2. Workflow Management
                                                  1. Input File Preparation
                                                    1. Job Submission Systems
                                                      1. Output Processing
                                                        1. Data Management

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                                                      14. Solid State and Materials

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                                                      16. High-Performance Computing