// täiendan / korrastan ehk varsti, kui abi soovite anda siis: Margus Meigo, fb
// aprx 30% complete
Mõte on kõik keemia tarkvarad, koos asukohtade, kirjelduste ja inimeste kontaktidega koguda, millise iganes seotud töö jaoks tulevastele põlvedele, et keemia huvidega inimesed üksteist ja teinetesie tööriistu leiaks
Linux:
Avogadro ( molecule editor ) http://avogadro.cc/
BALL ( Biochemical Algorithms Library (BALL), ( molecular modelling, computational structural bioinformatics )
http://www.ball-project.org/
BKChem ( 2D molecule editor )
http://bkchem.zirael.org/
The Chemistry Development Kit (CDK) ( for chemoinformatics and bioinformatics, library in java )
CP2K (perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems)
(
density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) using LDA, GGA, MP2, or RPA level of theory, classical pair and many-body potentials, semi-empirical (AM1, PM3, MNDO, MNDOd, PM6) Hamiltonians, Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). )
Gabedit (Graphical User Interface to
GAMESS (US),
Gaussian,
MOLCAS,
MOLPRO,
MPQC,
OpenMopac,
PC GAMESS, Orca and
Q-Chem computational chemistry packages.)
GAMESS (General ab initio quantum chemistry package)
ChemPaint (2D molecule editor file viewer for chemical structures)
Jmol (molecular modelling chemical structures in 3-dimensions.)
MMolden (Molden is a general molecular and electronic structure processing program.)
Molecular Operating Environment (drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development)
Molekel (molecular visualization multiplatform ribbon or schematic)
MOSCITO (molecular dynamics simulations mechanics force–fields. force-fields such as AMBER, OPLS, CHARMM and GROMOS can be employed.)
MPQC (Massively Parallel Quantum Chemistry) object-oriented initio computational chemistry parallel processing program)
NNWChem (Computational chemistry quantum chemical and molecular dynamics functionality)
nmrDraw and nmrPipe (is a spectrum display program that is integrated with the nmrPipe data processing program.)
OOELib - OEChem ( a Cheminformatics library successors are OpenBabel and JOELib. Its commercial successor is called OEChem.)
Open Babel (cheminformatics interconvert chemical file formats chemical expert system )
OpenChrom (OpenChrom analysis and visualization of mass spectrometric and chromatographic data)
PQS (chemical) (quantum chemistry program)
(
, geometry optimization, NMR chemical shift calculations, and large MP2 calculations, and high parallel efficiency on computing clusters, many other capabilities including Density functional theory, the semiempirical methods, MINDO/3, MNDO, AM1 and PM3, Molecular mechanics using the SYBYL 5.0 Force Field, the quantum mechanics/molecular mechanics mixed method using the ONIOM method, natural bond orbital (NBO) analysis and COSMO solvation models. Recently, a highly efficient arallel CCSD(T) code for closed shell systems has been developed. This code includes many other post Hartree–Fock methods: MP2, MP3, MP4, CISD, CEPA, QCISD and so on.)
PSI (computational chemistry) (calculation on a molecular system with various kinds of calculation method such as Hartree-Fock method, Post-Hartree–Fock methods and Density functional theory. Structure optimization and frequency calculation are implemented in the program as well as energy calculation.)
PyMOL (visualization tool for structural biology)
Raster3D set of tools for generating high quality raster images of proteins or other molecules.
Kalzium (Full-featured chemistry application for KDE 4
Q-Chem ( general-purpose electronic structure package, density functional and wave-function , correlation methods including methods for electronically excited states and open-shell systems.)
QuteMolX (interactive, molecular visualization system)
XDrawChem (drawing chemical structural formulas)
More specialiced. Quantiom mehanics etc:
2D - x2dhf - ( A Numerical Hartree-Fock Program for Diatomic Molecules)
ABINIT - (a package whose main program allows one to find the total
energy, charge density and electronic structure of systems made of
electrons and nuclei)
ADF
- (ADF is the Amsterdam Density Functional program system for
high-quality computational chemistry research. The two main programs are
ADF, for molecules, and BAND for periodic structures: polymers, slabs,
and crystals. Several smaller utility and property programs are
available for pre- and post-processing data of the main calculations)
Almond - (GRIND alignment, generation of 3D-molecular descriptors with application in 3D-QSAR, QSAR, virtual screening)
ALOGPS drug design, environmental chemistry
AmberFFC AMBER force fields (FF) use withj molecular modeling packages
AMMP full-featured molecular mechanics, dynamics and modeling program
AMPAC semiempirical QM program, builds molecules and offers full visualization of results.
AQUA Analyzing the QUAlity of biomolecular structures that were determined via NMR spectroscopy
Windows Only:
ChemDraw and ChemOffice ()
Web:
Blue Obelisk ( informal group of chemists who promote open data, open source, and open standards; it was initiated by Peter Murray-Rust )
http://linux4chemistry.info/
http://linux4chemistry.info/index-1.html
( full list: ABINIT / ADF / Almond / ALOGPS / AMMP / AMPAC with GUI / AQUA... ) 5+ y ago)
Other info:
Ray_tracing (
Ray tracing (physics), which is used for analyzing optical and other systems
Ray tracing (graphics), which is used for 3D image generation)
