Difference between revisions of "Chemistry"
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| − | | | + | |namd |
| − | |[[]] [[]] | + | |Computer software for molecular dynamics simulation |
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/namd/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.ks.uiuc.edu/Research/namd/]] | ||
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| − | | | + | |nwchem |
| − | |[[]] [[]] | + | |High-performance computational chemistry software |
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/nwchem/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.nwchem-sw.org/index.php/Main_Page]] | ||
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| − | | | + | |nwchem-data |
| − | |[[]] [[]] | + | |Data for NWChem, the computational chemistry software |
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/nwchem-data/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.nwchem-sw.org/index.php/Main_Page]] | ||
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| − | | | + | |openbabel |
| − | |[[]] [[]] | + | |Chemical toolbox designed to speak the many languages of chemical data |
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/openbabel/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openbabel.org/wiki/Main_Page]] | ||
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| − | | | + | |openkim |
| − | |[[]] [[]] | + | |Knowledgebase of Interatomic Models |
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/openkim/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openkim.org/]] | ||
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| − | | | + | |openkim-models |
| − | |[[]] [[]] | + | |Open Knowledgebase of Interatomic Models |
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/openkim-models/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openkim.org/]] | ||
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| − | | | + | |opsin |
| − | |[[]] [[]] | + | |Open Parser for Systematic IUPAC Nomenclature of chemical names |
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/opsin/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://bitbucket.org/dan2097/opsin/src/default/]] | ||
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Revision as of 11:03, 19 January 2020
Welcome to the Chemistry
|
| App/Package | Abstract | Addition or Link |
|---|---|---|
| CheMPS2 | Spin-adapted implementation of DMRG for ab initio quantum chemistry |  
|
| Jmol | Java 3D viewer for chemical structures |
|
| MolScript | Display 3D molecules in schematic and detailed representations |
|
| atom-chemistry | Program for DFT calculations in atoms |
|
| avogadro2 | Chemical editor and visualization application |
|
| avogadrolibs | Avogadro2 libraries for chemical editor and visualization applications |
|
| bagel | Brilliantly Advanced General Electronic-structure Library |
|
| bodr | Chemistry data like element and isotope properties, atomic radii, etc |
|
| cdk-chemistry | Chemistry Development Kit |
|
| checkmol | Analyze molecules for the presence of functional groups |
|
| chemical-mime-data | Collection of chemical MIME types for UNIX desktops |
|
| chemtool | Draw organic molecules easily and store them |
|
| cp2k | Quantum chemistry and solid state physics software package |
|
| dalton | Powerful molecular electronic structure program for quantum chemistry |
|
| datawarrior | Chemistry-aware multi-purpose data visualization and analysis program |
|
| dkh | Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction |
|
| dlpolyclassic | Molecular dynamics simulation package |
|
| elk-chemistry- | All-electron full-potential linearised augmented-planewave code |
|
| epte | Electronic Periodic Table of the Elements |
|
| erd | AcesIII electron repulsion integrals |
|
| erkale | Quantum chemistry program to solve the electronic structure of atoms |
|
| erkale-pseudopotentials | Pseudopotentials for Erkale, the quantum chemistry program |
|
| erkale-serial | Quantum chemistry program to solve the electronic structure of atoms |
|
| fleur | FLAPW code for atomic computations in quantum chemistry and physics |
|
| gabedit | Graphical user interface for several chemistry software packages |
|
| gamess-us | General Atomic and Molecular Electronic Structure System (US) |
|
| gchemutils | C++ classes and Gtk3 widgets related to chemistry |
|
| gdma | Anthony Stone's Gaussian Distributed Multipole Analysis |
|
| ghemical | Computational chemistry software package |
|
| gpaw-setups | Setups (data files) for py-gpaw, the DFT quantum chemistry software |
|
| gromacs | Compute molecular dynamics |
|
| iboview | Program for analyzing molecular electronic structure |
|
| jdftx | Software for joint density functional theory in chemistry |
|
| kalzium | Periodic table of elements for KDE 4 |
|
| kim-api | Framework for reliable, reproducible, portable molecular simulations |
|
| lammps | Classical molecular dynamics code with a focus on materials modeling |
|
| latte | Quantum chemistry: Density functional tight binding molecular dynamics |
|
| libccp4 | Protein X-ray crystallography toolkit |
|
| libcint | General GTO integrals for quantum chemistry |
|
| libefp | Effective fragment potential method in quantum chemistry |
|
| libgridxc | Library to compute the exchange and correlation energy and potentials |
|
| libint | Evaluate the integrals in modern atomic and molecular theory |
|
| liboglappth | Support libraries of science/ghemical port |
|
| libssm | C++ toolkit for superposition of macromolecules |
|
| lm-uiuc | Software for sampling trajectories of the reaction-diffusion equations |
|
| luscus | Molecular editor and viewer |
|
| madness | Multiresolution adaptive numeric environment for scientific simulation |
|
| massxpert | massXpert software for (bio)chemists |
|
| mdynamix | General purpose molecular dynamics code |
|
| mmdb2 | C++ toolkit for working with macromolecular coordinate files |
|
| mmtf-cpp | C++ MMTF format API, decoder and encoder, for molecular structures |
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| mol2ps | Read molecular structure files and generate Postscript output |
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| molgif | Tool to create GIF animations of molecules |
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| molsketch | 2D molecule editor |
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| mpqc | Massively Parallel Quantum Chemistry Program | 
|
| msms | Program to efficiently compute molecular surfaces |
|
| multiwfn | Multifunctional wavefunction analysis for quantum chemistry |
|
| namd | Computer software for molecular dynamics simulation |
|
| nwchem | High-performance computational chemistry software |
|
| nwchem-data | Data for NWChem, the computational chemistry software |
|
| openbabel | Chemical toolbox designed to speak the many languages of chemical data |
|
| openkim | Knowledgebase of Interatomic Models |
|
| openkim-models | Open Knowledgebase of Interatomic Models |
|
| opsin | Open Parser for Systematic IUPAC Nomenclature of chemical names |
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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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