Search Results for "reaction"
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Showing 59 open source projects for "reaction"
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OpenFOAM
The Open Source CFD Toolbox
OpenFOAM - The Open Source CFD Toolbox. OpenFOAM is a generic, programmable software tool for Computational Fluid Dynamics (CFD). For more information, see: - Main Website: https://openfoam.org - C++ Source Documentation: https://cpp.openfoam.org - Issue (Bug) Tracking: https://bugs.openfoam.org - User Guide: https://cfd.direct/openfoam/user-guide -
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Web-based Electronic Laboratory Notebook (ELN) with integrated Chemical Inventory by the group of Prof. Goossen (TU Kaiserslautern, Germany), based on PHP/MySQL. Allows (sub-)structure search, reaction planning, management of spectra and literature.
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
ChemTraYzer creates reaction models from molecular dynamics simulations. It's available as open software (MIT license). Please find a full description @ https://www.ltt.rwth-aachen.de/cms/LTT/Forschung/Forschung-am-LTT/Model-Based-Fuel-Design/Aktuelle-Projekte/~kqbf/ChemTraYzer/lidx/1 M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail, K.Leonhard, "Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations", J... -
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MacPHREEQC
macOS version of the USGS geochemical modeling code PHREEQC
The macOS version of PHREEQC, a program developed by the U.S. Geological Survey for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations -
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Gemi
PCR primers / probes design from multiple & degenerate sequences
Gemi can be downloaded from the site (https://sites.google.com/site/haithamsobhy/software). Please, do not hesitate to contact Dr. Haitham Sobhy if you need help. Gemi, an automated, fast, and easy-to-use bioinformatics tool with a user-friendly interface to design primers and probes for polymerase chain reaction (PCR). Gemi accepts multiple aligned and long DNA and RNA sequences with degenerate nucleotide (non-A/C/G/T bases). Gemi can be used for quantitative, real-time and conventional PCR... -
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ADE_3D_FEM
A 3D ADE FEM solver including a manual and a basic preprocessor
A 3D Advection-Diffusion Equation Finite Element Method solver including a user's manual and a basic pre-proccessor. -
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Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
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PeMSyn
Matlab/Scilab-FEMM based GUI to Assist the Design of Permanent Magnet
... for PC during the design process - Winding Wizard Assistant - Performance Simulator (FEMM Based) --- No-Load and On-Load parameters assessment considering armature reaction and saturation effects --- Torque Curve Capability assessment --- Parallel Processing (Matlab only) TUTORIAL included! https://www.youtube.com/channel/UCP2N1ELg1SAqlA8VCkSWRlw https://dx.doi.org/10.18618/REP.2020.2.0009 http://dx.doi.org/10.1109/COBEP/SPEC44138.2019.9065650 geyverson@ieee.org -
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dualword-rt
measuring bimanual simple visual reaction time
measuring bimanual simple visual reaction time Source code: http://github.com/dualword/dualword-rt -
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A library of C codes for storing and managing nuclear reaction networks, that is, ensembles of nuclear species and reactions among them.
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MoCalc2012
GUI for MOPAC, DFTB+, GAMESS, Firefly, NWChem, ORCA and PSI4
MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, DFTB+, GAMESS(US), Firefly, NWChem, ORCA and PSI4. -
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CRP - Chemical Reaction Prediction
Predicting Organic Reactions using Neural Networks.
The intend is to solve the forward-reaction prediction problem, where the reactants are known and the interest is in generating the reaction products using Deep learning. This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule. Beam search is used in Version 2, to generate top 5 predictions. Maximum input length for the model is 15 (excluding spaces). -
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OptFlux is an open-source and modular software aimed at being the reference computational application in the field. It is the first tool to incorporate strain optimization tasks, i.e., the identification of Metabolic Engineering targets.
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Rhea is a reaction database, where all reaction participants are linked to the ChEBI database (Chemical Entities of Biological Interest). Rhea provides built-in validations that ensure both mass and charge balance of the reactions.
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Iphigenie
A fast and versatile molecular dynamics program
The molecular mechanics (MM) program Iphigenie provides a broad range of molecular dynamics (MD) methods and technologies, including polarizable force fields (PMM), the HADES reaction field, and QM/(P)MM hybrid simulations. -
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diauxic growth model ensemble
An ensemble of models showing diauxic growth behavior
... be categorized according to regulatory, stoichiometric, and physiological constraints and differ from each other on only a single aspect. We distinguish four groups of models: (1) flux balance models that only define reaction kinetics for substrate uptake and by-product excretion, (2) kinetic models without and (3) kinetic models with regulation on the metabolic and/or genetic level, and (4) resource allocation models. -
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Stochastic simulator for signaling pathways occuring in biological cells. Handles reaction-diffusion processes in 3D tetrahedral meshes. Please check our new repository: https://github.com/CNS-OIST/STEPS
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cupSODA
Deterministic simulator of mass-action based models
cupSODA is a simulator of biological systems that exploits the remarkable memory bandwidth and computational capability of GPUs. cupSODA allows to efficiently execute in parallel large numbers of simulations, which are usually required to investigate the emergent dynamics of a given biological system under different conditions. cupSODA works by automatically deriving the system of ordinary differential equations from a reaction-based mechanistic model, defined according to the mass-action... -
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pybrn is a Python package for the analysis of biochemical reaction networks. It provides basic model handling capabilities, import from SBML, analysis of conservation relations, steady state computation and model simulation.
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FAST Simulations
An Open source Analysis and SImulation Toolbox for Fuel Cells
... B. Harvey. Features of FAST-fc include transport of gases and liquids, multi-step reaction kinetics, transient and steady state operation for performance and durability, and scalable dimensionality from 1D - 3D domains. Future development work is on-going in FAST-fc and our strategic development schedule includes membrane degradation, improved liquid water transport models through the application of pore networks, and extension to stack-level simulation. -
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Notice: RMG-Java is no longer in active development. Please find the latest version written in Python at http://reactionmechanismgenerator.github.io To see the website o the old Java version of RMG, visit http://rmg.sourceforge.net RMG (Java version) is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react (currently limited to C, H, O, and S atoms).
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FERN: Fast Explicit Reaction Networks
Quickly and explicitly solving sets of differential equations.
FERN is a CUDA program that implements new methods for solving large sets of stiff differential equations using explicit integration methods. For the theory behind the program (due to Mike Guidry), see http://arxiv.org/abs/1112.4778 . -
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ddtFoam
OpenFOAM solver to simulate the deflagration-to-detonation transition
This solver represents an addition to the open-source CFD package OpenFOAM. The solver is used to simulate the deflagration-to-detonation transition in hydrogen-air mixtures. Prominent features are described below. Additional description is available in the pdf file included. For a more detailed description download Florian Ettner's thesis (in German) from http://www.td.mw.tum.de/tum-td/de/forschung/dissertationen/download/I2013/Ettne13.pdf [8.6 MB] A shorter description (in English) can... -
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PyWham
Python implementation of the Weighted Histogram Analysis Method (WHAM)
Latest version is 1.2, released Mar 12, 2016 PyWham is a flexible and fully customizable implementation of the Weighted Histogram Analysis Method (WHAM) in Python 2. PyWham has been carefully designed with flexibility in mind. Some of its features are: (1) any number of reaction coordinates, (2) any form of potential, (3) compatibility with Python syntax and Python math module and (4) support for user-defined functions. Knowledge of Python is not required. -
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RMapViewer
A viewer for reaction maps among isomers
Coming soon... A viewer for reaction maps among isomers to find possible reaction paths from one ore more reactant to products within a specified energy band. An animation of a specified reaction path can be viewed on Jmol. Please click on the wiki tab for details.