Chemistry

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
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
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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