Difference between revisions of "Chemistry"
From GhostBSD Wiki
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|Molecular editor and viewer | |Molecular editor and viewer | ||
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/luscus/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/luscus/]] | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/luscus/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/luscus/]] | ||
| + | |- | ||
| + | |madness | ||
| + | |Multiresolution adaptive numeric environment for scientific simulation | ||
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/madness/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/m-a-d-n-e-s-s/madness]] | ||
| + | |- | ||
| + | |massxpert | ||
| + | |massXpert software for (bio)chemists | ||
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/massxpert/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://salsa.debian.org/debichem-team/massxpert]] | ||
| + | |- | ||
| + | |mdynamix | ||
| + | |General purpose molecular dynamics code | ||
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mdynamix/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.fos.su.se/~sasha/mdynamix/]] | ||
| + | |- | ||
| + | |mmdb2 | ||
| + | |C++ toolkit for working with macromolecular coordinate files | ||
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mmdb2/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://launchpad.net/mmdb]] | ||
| + | |- | ||
| + | |mmtf-cpp | ||
| + | |C++ MMTF format API, decoder and encoder, for molecular structures | ||
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mmtf-cpp/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://mmtf.rcsb.org/]] | ||
| + | |- | ||
| + | |mol2ps | ||
| + | |Read molecular structure files and generate Postscript output | ||
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mol2ps/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://merian.pch.univie.ac.at/~nhaider/cheminf/mol2ps.html]] | ||
| + | |- | ||
| + | |molgif | ||
| + | |Tool to create GIF animations of molecules | ||
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/molgif/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/ilyak/molgif]] | ||
| + | |- | ||
| + | |molsketch | ||
| + | |2D molecule editor | ||
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/molsketch/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://molsketch.sourceforge.net/]] | ||
| + | |- | ||
| + | |mpqc | ||
| + | |Massively Parallel Quantum Chemistry Program | ||
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mpqc/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|linkhttps://mpqc.org/]] | ||
| + | |- | ||
| + | |msms | ||
| + | |Program to efficiently compute molecular surfaces | ||
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/msms/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|linkhttp://mgltools.scripps.edu/downloads#msms]] | ||
| + | |- | ||
| + | |multiwfn | ||
| + | |Multifunctional wavefunction analysis for quantum chemistry | ||
| + | |[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/multiwfn/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|linkhttp://sobereva.com/multiwfn/index.html]] | ||
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Revision as of 08:48, 19 January 2020
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 |
|
| 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) |
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| gchemutils | C++ classes and Gtk3 widgets related to chemistry |
|
| gdma | Anthony Stone's Gaussian Distributed Multipole Analysis |
|
| ghemical | Computational chemistry software package |
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| gpaw-setups | Setups (data files) for py-gpaw, the DFT quantum chemistry software |
|
| gromacs | Compute molecular dynamics |
|
| iboview | Program for analyzing molecular electronic structure |
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| 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 |
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| 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 |
|
| mol2ps | Read molecular structure files and generate Postscript output |
|
| molgif | Tool to create GIF animations of molecules |
|
| molsketch | 2D molecule editor |
|
| mpqc | Massively Parallel Quantum Chemistry Program | 
|
| msms | Program to efficiently compute molecular surfaces |
|
| multiwfn | Multifunctional wavefunction analysis for quantum chemistry |
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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
| ||
