Difference between revisions of "Chemistry"

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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/chemtool/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/]]
 
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/chemtool/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/]]
 
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|-
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|cp2k
−
|[[]] [[]]  
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|Quantum chemistry and solid state physics software package
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/cp2k/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.cp2k.org/]]  
 
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|-
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|dalton
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|[[]] [[]]
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|Powerful molecular electronic structure program for quantum chemistry
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/dalton/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://daltonprogram.org/]]
 
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|-
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|datawarrior
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|[[]] [[]]
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|Chemistry-aware multi-purpose data visualization and analysis program
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/datawarrior/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.openmolecules.org/]]
 
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|-
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|dkh
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|[[]] [[]]
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|Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/dkh/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.reiher.ethz.ch/software/dkh-x2c.html]]  
 
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|-
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|dlpolyclassic
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|[[]] [[]]
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|Molecular dynamics simulation package
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/dlpoly-classic/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://ccpforge.cse.rl.ac.uk/gf/project/dl_poly_classic/]]
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|-
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|elk-chemistry-
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|All-electron full-potential linearised augmented-planewave code
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/elk/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://elk.sourceforge.net/]]
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|-
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|epte
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|Electronic Periodic Table of the Elements
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/epte/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.toddmiller.com/epte/]]
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|-
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|erd
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|AcesIII electron repulsion integrals
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erd/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/psi4/erd]]
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|-
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|erkale
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|Quantum chemistry program to solve the electronic structure of atoms
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erkale/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/susilehtola/erkale]]
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|-
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|erkale-pseudopotentials
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|Pseudopotentials for Erkale, the quantum chemistry program
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erkale-pseudopotentials/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/susilehtola/erkale]]
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|-
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|erkale-serial
 +
|Quantum chemistry program to solve the electronic structure of atoms
 +
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erkale/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/susilehtola/erkale]]
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|-
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|fleur
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|FLAPW code for atomic computations in quantum chemistry and physics
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/fleur/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.flapw.de/pm/index.php]]
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|-
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|gabedit
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|Graphical user interface for several chemistry software packages
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gabedit/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/gabedit/]]
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|-
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|gamess-us
 +
|General Atomic and Molecular Electronic Structure System (US)
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gamess-us/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.msg.chem.iastate.edu/gamess/]]
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|-
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|gchemutils
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|C++ classes and Gtk3 widgets related to chemistry
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gchemutils/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.nongnu.org/gchemutils/]]
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|-
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|gdma
 +
|Anthony Stone's Gaussian Distributed Multipole Analysis
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gdma/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/psi4/gdma]]
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|-
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|ghemical
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|Computational chemistry software package
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/ghemical/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.bioinformatics.org/ghemical/ghemical/index.html]]
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|-
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|gpaw-setups
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|Setups (data files) for py-gpaw, the DFT quantum chemistry software
 +
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gpaw-setups/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://wiki.fysik.dtu.dk/gpaw/setups/setups.html]]
 +
|-
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|gromacs
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|Compute molecular dynamics
 +
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gromacs/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.gromacs.org]]
 
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Revision as of 12:11, 17 January 2020

Welcome to theIcon Disti GhostBSD.png Chemistry
App/Package Abstract Addition or Link
CheMPS2 Spin-adapted implementation of DMRG for ab initio quantum chemistry Icon FreeBSD.png 1329059652.png
Jmol Java 3D viewer for chemical structures Icon FreeBSD.png 1329059652.png
MolScript Display 3D molecules in schematic and detailed representations Icon FreeBSD.png 1329059652.png
atom-chemistry Program for DFT calculations in atoms Icon FreeBSD.png 1329059652.png
avogadro2 Chemical editor and visualization application Icon FreeBSD.png 1329059652.png
avogadrolibs Avogadro2 libraries for chemical editor and visualization applications Icon FreeBSD.png 1329059652.png
bagel Brilliantly Advanced General Electronic-structure Library Icon FreeBSD.png 1329059652.png
bodr Chemistry data like element and isotope properties, atomic radii, etc Icon FreeBSD.png 1329059652.png
cdk-chemistry Chemistry Development Kit Icon FreeBSD.png 1329059652.png
checkmol Analyze molecules for the presence of functional groups Icon FreeBSD.png 1329059652.png
chemical-mime-data Collection of chemical MIME types for UNIX desktops Icon FreeBSD.png 1329059652.png
chemtool Draw organic molecules easily and store them Icon FreeBSD.png 1329059652.png
cp2k Quantum chemistry and solid state physics software package Icon FreeBSD.png 1329059652.png
dalton Powerful molecular electronic structure program for quantum chemistry Icon FreeBSD.png 1329059652.png
datawarrior Chemistry-aware multi-purpose data visualization and analysis program Icon FreeBSD.png 1329059652.png
dkh Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction Icon FreeBSD.png 1329059652.png
dlpolyclassic Molecular dynamics simulation package Icon FreeBSD.png 1329059652.png
elk-chemistry- All-electron full-potential linearised augmented-planewave code Icon FreeBSD.png 1329059652.png
epte Electronic Periodic Table of the Elements Icon FreeBSD.png 1329059652.png
erd AcesIII electron repulsion integrals Icon FreeBSD.png 1329059652.png
erkale Quantum chemistry program to solve the electronic structure of atoms Icon FreeBSD.png 1329059652.png
erkale-pseudopotentials Pseudopotentials for Erkale, the quantum chemistry program Icon FreeBSD.png 1329059652.png
erkale-serial Quantum chemistry program to solve the electronic structure of atoms Icon FreeBSD.png 1329059652.png
fleur FLAPW code for atomic computations in quantum chemistry and physics Icon FreeBSD.png 1329059652.png
gabedit Graphical user interface for several chemistry software packages Icon FreeBSD.png 1329059652.png
gamess-us General Atomic and Molecular Electronic Structure System (US) Icon FreeBSD.png 1329059652.png
gchemutils C++ classes and Gtk3 widgets related to chemistry Icon FreeBSD.png 1329059652.png
gdma Anthony Stone's Gaussian Distributed Multipole Analysis Icon FreeBSD.png 1329059652.png
ghemical Computational chemistry software package Icon FreeBSD.png 1329059652.png
gpaw-setups Setups (data files) for py-gpaw, the DFT quantum chemistry software Icon FreeBSD.png 1329059652.png
gromacs Compute molecular dynamics Icon FreeBSD.png 1329059652.png
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