Search Results for "c source code" - Page 6
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Showing 283 open source projects for "c source code"
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ASCEND is a modelling environment and solver for large or small systems of non-linear equations, for use in engineering, thermodynamics, chemistry, physics, mathematics and biology. Solvers for both steady and dynamic (NLA & DAE) problems, are provid
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MPQC
Massively Parallel Quantum Chemistry program
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. -
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ParaSim
Parallelized calculation of molecular similarities
Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures. As as special feature, ParaSim allows to store and and to access frequently... -
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javadbchem
A universal chemistry database system, using Java and any rdbms
This projects provides a mechanism which saves chemical structures to a rdbms. Everything is written in Java and is independent from the rdbms used (first tested system is mysql, tweaking might be needed for others). The chemistry is handled using Chemistry Development Kit, this is proven code. The system holds atoms and bonds as entities in the rdbms, this makes it possible to have properties recorded using foreign keys and referential integrity. Apache Torque is used for database access.... -
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psicode
An open-source quantum chemistry program package
PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models. -
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islec
ISL Solid-Liquid Equilibrium Calculator
ISL Equilibrium Calculator,which process solid-liquid equilibrium calculation by using Harvie extended Pitzer's ion interaction electrolyte solution model and particle swarm optimization Gibbs free energy minimization (GEM). ISLEC is an efficient tool for solid-liquid equilibrium calculation, and can simulate the crystallization path of seawater and salt lake brines. ISLEC is suitable for related researches and process design. -
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NanoHive is a modular simulator used for modelling the physical world at a nanometer scale. The intended purpose of the simulator is to act as a tool for the study and development of nanotech entities. The project will also focus on the simulation of complex biological applications such as Targeted Drug Delivery by simulating nanowires, magnetic nanoparticles and others. Updates will follow from January 2017.
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BinBase
BinBase is a software for the automatic analysis of Massspec data from
BinBase is a software for the automatic analysis of Massspec data from LECO GC-Tofs. All code and documentation has been moved to the google code site of this project: https://code.google.com/p/binbase/ And support is provided by the company coding and more, which can be reached under: contact@codingandmore.org -
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GSim - free software tool for visualisation and processing of experimental and simulated nuclear magnetic resonance (NMR) spectra.
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C++ software which implements serial and parallel Nullspace Algorithm based on algebraic rank test for the computation of elementary flux modes.
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chemkit is an open source software library for chemistry applications, particularly in the areas of cheminformatics, molecular visualization and molecular modeling.
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EPLF
Electron Pair Localization Function
The Electron Pair Localization Function (EPLF) helps to understand chemical bonding in molecular systems. This code uses a modified formulation which allows the exact calculation of the EPLF for usual wave functions (HF,KS,CAS,...) -
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libcomposition
A C library to handle compositional (=closed) data, like proportions.
Inspired by Aitchison 2003 (http://www.amazon.com/The-Statistical-Analysis-Compositional-Data/dp/1930665784/) this library aims to make compositional data analysis rigorously. -
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Burrow-owl is a software package for visualizing multidimensional nuclear magnetic resonance (NMR) spectra, with an emphasis on spectra used in macromolecular structure determination.
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A Library for Chemical Formula Parsing. Syntax only, no semantics. No external library dependencies, namespace std:: only. Uses UnitTest++ during development to ensure consistent behaviour.
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A GUI to calculate chemical compound characteristics along with their Neutron and X-Ray Scattering Length Densities. Comes as standalone package for Windows, Linux and MacOS (in the future).
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We present an improved ball and stick representation called HyperBalls. This type of depiction is particularly useful to represent dynamic phenomena, such as the evolution of non covalent bonds and takes advantage of GPU capabilities. HyperBalls are now fully integrated into the UnityMol software and are actively developed in that context. You will find the most up-to-date versions of the shaders in the http://unitymol.sourceforge.net project.
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Free Organic Chemistry Analysis and Visualisation Tool; Chemical formula editor, calculation of threedimensional molecular structures, high-quality realtime rendering, ...
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This project contains a custom version of the GROMACS molecular dynamics software package that helps users to choose parameters for the PME electrostatics model which produce a known error in the PME approximation for minimal computational cost.
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The Xtal System is a comprehensive suite of small molecule structural solution, refinement and analysis software, supporting both X-ray, neutron and electron diffraction data. It runs on both Unix and MS Win32 platforms and uses tcl/tk graphics.
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This is a continuation of the OpenGamma project by Marcelo Maduar with his permission. It is for gamma ray (radiation) spectroscopy and isotope identification. It accepts output files from several types of MCA's. Real time input will be added.
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The aim of our project is to develop a simulation system to calculate the measurement uncertainty corresponding to the 'Guide To The Expression Of Uncertainty In Measurement' (GUM).
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Ion Chromatography Data Analyzer for analyzing wasted oil. Can parse data file from HW2000 workstation.
