quantum chemistry

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Quantum Chemistry Import Tool - 0.3.1

Quantum Chemistry Import Tool is a django application that parses the output file of quantum chemistry software as NWChem, Octopus, Gaussian, etc.





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Current Version: 0.3.1
License: Freeware
Downloads: 11


More on Quantum Chemistry
Ascalaph Quantum 1.0Data Added: April 22, 2012   
Ascalaph Quantum. .
is a molecular viewer & model builder for quantum chemistry programs. It has an interface with NWChem, CP2K and PC GAMESS/Firefly quantum programs. http://www.biomolecular-modeling.com/Products.html
Size: 71.2 MB License: Freeware 


Viewmol for Linux 2.4.1Data Added: August 08, 2013   
Viewmol is an open source graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results. Viewmol has originally been developed by J?Arg-R?N?diger Hill and Andreas Bleiber in the Quantum Chemistry Group of Humboldt University with contributions by Arne Dummer, Mariann Krossner, Andreas B?N?nger, and Andries de Man. Viewmol was named an outstanding product in the...
Size: 2.1 MB License: Freeware 
Keywords: Chemistry - Contributions - Dummer - Group - Humboldt - Krossner - Mariann - Nger - Quantum - University



MPQC 2.3.1Data Added: August 16, 2012   
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schroedinger equation.
Size: 2.4 MB License: Freeware 


Inelastica 1.1Data Added: June 21, 2012   
Pre- and post-processing tools for SIESTA (DFT, quantum chemistry) and TranSIESTA (quantum transport): (1) Calculate phonon frequencies, e-ph couplings, and inelastic contributions to the conductance (IETS). (2) Access Hamiltonian etc from Python.
Size: 3.6 MB License: Freeware 


PyMOlyze 32Data Added: July 15, 2012   
PyMOlyze is a graphical program to analyze the results of quantum chemistry (HF/DFT) calculations. Features include various population analyses, fragment analysis, monitoring structures during an optimization, and a simple, but powerful, XYZ editor.
Size: 10.2 MB License: Freeware 


The CCP1GUI 0.8Data Added: June 14, 2012   
The CCP1GUI. .
The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes.
Size: 3.4 MB License: Freeware 


Jmol 12.3.4 Pre 1.0Data Added: September 19, 2012   
Jmol 12.3.4 Pre. 3d Chemical Information 3d Viewer Chemical.
Jmol is an applet and Java based application designed to display various 3D chemical information. Jmol's features include reading a variety of file types and output from quantum chemistry programs, and animation of multi-frame files and computed normal modes from quantum programs. FEATURES: A The JmolApplet is a web browser applet that can be integrated into web pages. It is ideal for development of web-based courseware and web-accessible chemical...
Size: 14.8 MB License: Freeware 
Keywords: 3d Chemical Information - 3d Viewer - Chemical - Chemistry - Quantum Chemistry



Sinapsis 0.0.3Data Added: February 15, 2013   
Sinapsis. .
Free and portable software for visualization and post-processing of results from Quantum Chemistry calculations. Oriented, but not limited, to satisfy the visualization needs from Lowdin [http://www.cucei.udg.mx/~robertof] and deMon2k. Direct visualization from Lowdin output files Direct visualization from deMon2k ourput On the fly construction of scalar fields GNU General Public License (GPL)
Size: 101.0 KB License: Freeware 


QuantumLog 1.0Data Added: May 20, 2013   
Quantum Chemistry packets calculation analiser. Gaussian, Molpro, Molcas, etc. Sample of creating MDI programs with Visual Studio. BSD License
Size: License: Freeware 


CT8K 1.0Data Added: February 21, 2013   
CT8K is an experimental quantum chemistry program intended to bring state of the art methods to the desktop PC GNU General Public License (GPL)
Size: License: Freeware 


ANUChem 1.0Data Added: May 09, 2013   
ANUChem is a collection of computational chemistry codes written in the X10 programming language. These include:* Pumja Rasaayani (Quantum Chemistry): energy calculation using the Hartree-Fock SCF method;* FMM: electrostatics calculation (for molecular dynamics) using the Fast Multipole method; and* PME: electrostatics calculation using the Smooth Particle Mesh Ewald method. Eclipse Public License
Size: License: Freeware 


Jmol project 1.0Data Added: August 08, 2013   
A java molecular viewer for three dimensional chemical structures. Features include reading a variety of file types and out put from quantum chemistry program and animation of multi-frame files and computed normal modes from quantum programs. GNU General Public License (GPL)
Size: License: Freeware 


gOpenMol 3.0.0Data Added: July 28, 2013   
gOpenMol is a tool for the visualization and analysis of molecular structures and their chemical properties. The program uses Tcl/Tk scripting engine and can thus be easily extended without modifying the kernel code. gOpenMol can also be extended by writing extensions using sharable objects (Linux/Unix) and dynamic data exchange (Windows) modules. Moreover there is a set of programs and utility functions included in gOpenMol. gOpenMol can be used for the display and analysis of
Size: 28.2 MB License: Freeware 
Keywords: Ascii - Binary - Charmm - Converts - Coordinate - Files - Format - Formatted - Gamess - Gopenmol



Chemistry 101 1.00Data Added: April 23, 2012   
Chemistry 101. Chemistry Learn Chemistry Learn Periodic Table.
Chemistry 101 is a useful application designed to enable you to browse, print the periodic table, or a specific element data. Look at an animated view of the atom, and view the elements atomic data.
Size: 1.3 MB License: Freeware 
Keywords: Chemistry - Learn Chemistry - Learn Periodic Table - Periodic Table - Study - Study Chemistry



Ascalaph Quantum 1. 7. 2012Data Added: July 18, 2012   
Ascalaph Quantum. Energy Energy Calculation Geometry Optimization.
The Ascalaph Quantum package provides interfaces to ab initio quantum mechanical packages NWChem, CP2K and PC GAMESS / Firefly. Quantum calculations are performed using the PC GAMESS program. FEATURES: Energy calculations : A Energy calculation mode is controlled by selecting the basis and method to account for electron correlation. Optimization: A Geometry optimization is a routine job. The optimization cannot be applied to arbitrary...
Size: 74.6 MB License: Freeware 
Keywords: Energy - Energy Calculation - Geometry Optimization - Mechanical - Properties Calculation - Quantum



The Chemistry Development Kit for Linux 1.2.9Data Added: August 02, 2013   
The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java.
Size: 15.3 MB License: Freeware 
Keywords: Cheminformatics - Chemistry - Computational - Development - Lgpled - Library - Scientific - Written



Gnome Chemistry Utils 0.12.11Data Added: August 26, 2013   
The Gnome Chemistry Utils provide some programs and a library containing Gtk widgets and some C++ classes related to chemistry. Provide C++ classes and Gtk -2 widgets related to chemistry. Gnome Chemistry Utils software provides C++ classes and Gtk -2 widgets related to chemistry. They are used in both Gnome Crystal and GChemPaint. To compile and use the Gnome Chemistry Utils, you need libglade-2, and GtkGLExt, and their own dependencies. Everything except...
Size: 4.8 MB License: Freeware 
Keywords: Basis - Builtgchemistry - C2b2b - Chemistry - Classes - Crystal - Development - Distributed - Early - Gchempaint



Chemistry Development Kit Data Added: February 25, 2010   
The Chemistry Development Kit (CDK) classes are Java utitility classes for chemoinformatics and computational chemistry. They are a complete re-write of the CompChem classes that were the basis of JChemPaint, a Java Editor for 2D chemical structures, and of JMDraw, a Java package for the graphical layout of 2D chemical structures.. .
Size: 9.2 MB License: Freeware 


LanQ Quantum Programming Language 0.6.3Data Added: June 18, 2012   
LanQ is a research project in the field of quantum computer science - a quantum programming language designed to support multiprocess execution.
Size: 1.1 MB License: Freeware 


General Chemistry Lab Simulator b.1.0Data Added: May 07, 2012   
GenChemLab is an OpenGL-based application intended to simulate several common general chemistry laboratory exercises.
Size: 2.1 MB License: Freeware 


GUI for macro/statistics/chemistry 0.1.12.19Data Added: August 25, 2012   
JTabler is for the simple table manager to utilize other programs, including many internet utilities, statistics tools, especially adapted for chemistry data such as SDF and MOL
Size: 40.6 KB License: Freeware 


Quantum Database Utility 1.0Data Added: May 12, 2012   
Quantum Database Utility. .
Quantum is a database plugin for Eclipse (needs GEF, Point Eclipse at http://quantum.sourceforge.net/update-site). It currently supports most databases with a JDBC driver. It shows tables, views, and sequences in a tree format and provides an SQL editor
Size: 10.8 MB License: Freeware 


Quantum Game Library for PHP 2.2.0.rc2Data Added: September 18, 2012   
The Quantum Game Library (QGL) for PHP aims to centralise common game elements in a component library. Includes Map Computations for Grid/Hex maps, pluggable map generator, Artificial Intelligence algorithms, plugin system and more. Or it will :).
Size: 2.3 MB License: Freeware 


Quantum Minigolf rcData Added: August 26, 2012   
Quantum Minigolf. .
Quantum Minigolf is a computer game visualizing quantum mechanics. It is the same as the game "minigolf" except that the ball moves according to the laws of quantum mechanics. Such a ball can be at several places at once and diffracts around obstacles.
Size: 462.1 KB License: Freeware 


Quantum Toolkit 0.30Data Added: April 23, 2012   
Quantum Toolkit. .
Quantum Mechanical Toolkit And 3D Viewer for C++. Allows Data Visualisation via Images, Surfaces and Volume plots using OpenGL, as well as rapid development Quantum Mechanical Simulations. Uses the Blitz++, VTK Visualisation and Qt Libraries.
Size: 382.5 KB License: Freeware 


Quantum walk library 1.0.0Data Added: May 17, 2012   
Quantum walk library is set of tools for simulations of quantum walks (for chiral or achiral particles) on graphs based on Zarja library.
Size: 7.2 MB License: Freeware 


The Chemistry Development Kit 1.4.9Data Added: April 28, 2012   
The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java.
Size: 16.0 MB License: Freeware 


Simple Periodic Table 1.0Data Added: July 13, 2012   
Simple Periodic Table. Analytical Chemistry Chemistry Simple Periodic Table Of The Elements.
Simple Periodic Table is a virtual and simplified version of the well-known periodic table that is considered the basis of chemistry. This software will come in handy to a wide range of people, including students, teachers and even chemists.
Size: 1.7 MB License: Freeware 
Keywords: Analytical Chemistry - Chemistry - Simple Periodic Table Of The Elements



Avogadro 1.0.3Data Added: October 02, 2012   
Avogadro. Computational Chemistry Edit Material Science.
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture. Features: * Cross-Platform: Molecular builder for Windows, Linux, and Mac * Free, Open Source: Easy to install and all source code is available (GNU GPL) * International: Translations into Chinese, French,...
Size: 9.7 MB License: Freeware 
Keywords: Computational Chemistry - Edit - Material Science - Molecular - Molecular Modeling - Molecule



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