121 projects tagged "Chemistry"

No download Website Updated 07 Mar 2014 GAMGI

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Pop 325.72
Vit 62.36

GAMGI (General Atomistic Modelling Graphic Interface) is a program to build, view, and analyze atomic strucures such as molecules, crystals, glasses, liquids, etc. It aims to be useful for: the scientific community working in Atomistic Modelling that needs a graphic interface to build input data and to view and analyse output data, calculated with Ab-Initio and Molecular Mechanics programs; the scientific community at large studying chemistry, physics, materials science, geology, etc., that needs a graphic interface to view and analyse atomic structural information and to prepare images for presentations in classes and seminars; teaching chemistry and physics in secondary schools and universities; science promotion in schools, exhibitions and science museums.

Download Website Updated 24 Sep 2004 Polarizable Fluids Molecular Dynamics

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Pop 15.43
Vit 1.73

PFMD is a program that simulates the liquid state of a polarizable fluid by means of a dissociable potential applied in a Molecular Dynamics algorithm. Currently supported molecules are water (H2O) and MX3, where M is a metal chosen among Al, Fe, or Ga and X is a halogen among Cl, Br, or I.

No download Website Updated 02 Dec 2004 GROMACS

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Pop 31.62
Vit 58.85

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.

Download Website Updated 20 Apr 2008 Bist

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Pop 34.79
Vit 4.49

Bist stands for "bidimensional structures" and is a chemical drawing tool. It is focused on organic chemistry, but it may be useful for chemists or teachers as well. Bist support many of the formalisms used to describe molecular structures like single bond, double bond, stereospecific bond, charges, resonance arrows, lone pairs, and so on. It can export both PostScript and PNG formats.

Download Website Updated 17 Jan 2005 ProteomeCommons.org Java Analysis Framework

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Pop 19.36
Vit 1.00

ProteomeCommons.org Java Analysis Framework is a framework for referencing common mass spectrometry data such as atoms and residues. This framework provides a programmer with an easy-to-use library for writing programs that rely on common mass spectrometry data. The framework also contains utilities such as an isotope calculator and a reference for residue abbreviations.

Download Website Updated 25 Aug 2013 freesteam

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Pop 73.85
Vit 4.39

Freesteam is a library that allows you to calculate water and steam properties using the industry-standard IAPWS-IF97 steam tables. It is a library of C++ classes which can be integrated into your code. Plug-ins to allow freesteam to be integrated with spreadsheets and other applications are under development. The included unit tests assure compliance with published property values. IAPWS-95 (scientific use) correlations are also included and used as part of this validation.

No download No website Updated 16 Jan 2007 esra

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Pop 20.78
Vit 2.43

Esra is a scriptable, scalable, and highly hackable molecular mechanics library for Java. Its primary purpose is the statistical analysis of trajectory data generated with packages such as GROMOS, GROMACS, or AMBER, but it can also be used as a standalone package for performing simple molecular dynamics and Monte-Carlo simulations. It can be scripted with Jython, Mathematica, or Matlab.

Download Website Updated 10 Jul 2006 kfile_chemical

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Pop 19.39
Vit 1.82

kfile_chemical is a set of kfile plugins for the KDE desktop that extract metadata from chemistry documents. This metadata can be used by desktop search engines like Kat. It supports PDB, MDL mol/sd, CML, ShelX, and CIF files.

Download Website Updated 28 Oct 2011 BALLView

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Pop 61.25
Vit 6.59

BALLView is an extensible viewer for bio-molecular structures. It provides all standard models and offers rich functionality for molecular modeling and simulation, including molecular mechanics methods (AMBER, CHARMM, and MMFF94 force fields), continuum electrostatics methods employing a Finite-Difference Poisson Boltzmann solver, secondary structure calculation, molecular editing and docking. Since BALLView is based on BALL (the Biochemical ALgorithms Library), it is easily extensible on the level of C++ code. In addition, it provides a Python interface with Integrated Development Environment features to allow interactive rapid prototyping.

No download Website Updated 07 Dec 2010 BALL

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Pop 141.95
Vit 3.53

The Biochemical ALgorithms Library (BALL) is a framework for rapid application development in molecular modeling and structural bioinformatics. BALL provides an extensive set of data structures as well as classes for molecular mechanics, advanced solvation methods, comparison and analysis of protein structures, file import/export, NMR shift prediction, and visualization. Its extensibility results from an object-oriented and generic programming approach.

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openAviToGif

A video to GIF converter.

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Project Spotlight

libcap-ng

An alternate POSIX capabilities library.