Difference between revisions of "Chemistry"

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|[[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]]
 
|[[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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|iboview
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|Program for analyzing molecular electronic structure
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/iboview/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.iboview.org/]]
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|-
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|jdftx
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|Software for joint density functional theory in chemistry
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/jdftx/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://jdftx.org/]]
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|-
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|kalzium
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|Periodic table of elements for KDE 4
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/kalzium/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.kde.org/applications/education/kalzium]]
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|-
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|kim-api
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|Framework for reliable, reproducible, portable molecular simulations
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/kim-api/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openkim.org/]]
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|-
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|lammps
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|Classical molecular dynamics code with a focus on materials modeling
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/lammps/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://lammps.sandia.gov/]]
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|latte
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|Quantum chemistry: Density functional tight binding molecular dynamics
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/latte/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/lanl/LATTE]]
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|-
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|libccp4
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|Protein X-ray crystallography toolkit
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libccp4/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.ccp4.ac.uk/]]
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|-
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|libcint
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|General GTO integrals for quantum chemistry
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libcint/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/sunqm/libcint]]
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|-
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|libefp
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|Effective fragment potential method in quantum chemistry
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libefp/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://libefp.github.io]]
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|-
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|libgridxc
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|Library to compute the exchange and correlation energy and potentials
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libgridxc/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://launchpad.net/libgridxc]]
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|-
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|libint
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|Evaluate the integrals in modern atomic and molecular theory
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libint/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/evaleev/libint]]
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|-
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|liboglappth
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|Support libraries of science/ghemical port
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/liboglappth/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.uku.fi/~thassine/projects/ghemical/]]
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|-
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|libssm
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|C++ toolkit for superposition of macromolecules
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libssm/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://launchpad.net/ssm]]
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|-
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|lm-uiuc
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|Software for sampling trajectories of the reaction-diffusion equations
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|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/lm/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.scs.illinois.edu/schulten/lm/]]
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|-
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|luscus
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|Molecular editor and viewer
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|[[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/]]
 
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Revision as of 06:32, 19 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
iboview Program for analyzing molecular electronic structure Icon FreeBSD.png 1329059652.png
jdftx Software for joint density functional theory in chemistry Icon FreeBSD.png 1329059652.png
kalzium Periodic table of elements for KDE 4 Icon FreeBSD.png 1329059652.png
kim-api Framework for reliable, reproducible, portable molecular simulations Icon FreeBSD.png 1329059652.png
lammps Classical molecular dynamics code with a focus on materials modeling Icon FreeBSD.png 1329059652.png
latte Quantum chemistry: Density functional tight binding molecular dynamics Icon FreeBSD.png 1329059652.png
libccp4 Protein X-ray crystallography toolkit Icon FreeBSD.png 1329059652.png
libcint General GTO integrals for quantum chemistry Icon FreeBSD.png 1329059652.png
libefp Effective fragment potential method in quantum chemistry Icon FreeBSD.png 1329059652.png
libgridxc Library to compute the exchange and correlation energy and potentials Icon FreeBSD.png 1329059652.png
libint Evaluate the integrals in modern atomic and molecular theory Icon FreeBSD.png 1329059652.png
liboglappth Support libraries of science/ghemical port Icon FreeBSD.png 1329059652.png
libssm C++ toolkit for superposition of macromolecules Icon FreeBSD.png 1329059652.png
lm-uiuc Software for sampling trajectories of the reaction-diffusion equations Icon FreeBSD.png 1329059652.png
luscus Molecular editor and viewer Icon FreeBSD.png 1329059652.png
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