Chemistry
From GhostBSD Wiki
Welcome to the Chemistry
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| App/Package | Abstract | Addition or Link |
|---|---|---|
| CheMPS2 | Spin-adapted implementation of DMRG for ab initio quantum chemistry |  
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| Jmol | Java 3D viewer for chemical structures |
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| MolScript | Display 3D molecules in schematic and detailed representations |
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| atom-chemistry | Program for DFT calculations in atoms |
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| avogadro2 | Chemical editor and visualization application |
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| avogadrolibs | Avogadro2 libraries for chemical editor and visualization applications |
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| bagel | Brilliantly Advanced General Electronic-structure Library |
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| bodr | Chemistry data like element and isotope properties, atomic radii, etc |
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| cdk-chemistry | Chemistry Development Kit |
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| checkmol | Analyze molecules for the presence of functional groups |
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| chemical-mime-data | Collection of chemical MIME types for UNIX desktops |
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| chemtool | Draw organic molecules easily and store them |
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| cp2k | Quantum chemistry and solid state physics software package |
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| dalton | Powerful molecular electronic structure program for quantum chemistry |
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| datawarrior | Chemistry-aware multi-purpose data visualization and analysis program |
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| dkh | Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction |
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| dlpolyclassic | Molecular dynamics simulation package |
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| elk-chemistry- | All-electron full-potential linearised augmented-planewave code |
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| epte | Electronic Periodic Table of the Elements |
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| erd | AcesIII electron repulsion integrals |
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| erkale | Quantum chemistry program to solve the electronic structure of atoms |
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| erkale-pseudopotentials | Pseudopotentials for Erkale, the quantum chemistry program |
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| erkale-serial | Quantum chemistry program to solve the electronic structure of atoms |
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| fleur | FLAPW code for atomic computations in quantum chemistry and physics |
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| gabedit | Graphical user interface for several chemistry software packages |
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| gamess-us | General Atomic and Molecular Electronic Structure System (US) |
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| gchemutils | C++ classes and Gtk3 widgets related to chemistry |
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| gdma | Anthony Stone's Gaussian Distributed Multipole Analysis |
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| ghemical | Computational chemistry software package |
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| gpaw-setups | Setups (data files) for py-gpaw, the DFT quantum chemistry software |
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| gromacs | Compute molecular dynamics |
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| If you don't find a package, you are looking for, we recommend to search the  Ports Collection.
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Back to the  Office Applications
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