Search Results for "gnu linux" - Page 16
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Showing 419 open source projects for "gnu linux"
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qsims simulates quantum dynamics with an (almost) arbitrary time-dependent Hamiltonian. qsims uses a Chebychev polynomial expansion of the Schrodinger propagator, and the pseudospectral method developed by R. Kosloff.
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Mole (Chemistry Calculator) can calculate molar mass, number of moles and atoms, empirical and molar formulas and can do stoichiometric calculations such as percent yield and limiting reactant. Mole can also do gas stoichiometry and gas law calculations.
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Solubility provides a GUI allowing users to develop regression models to predict the aqueous solubility of a molecule. Users can choose or create descriptors and/or atomic typing parameters, train the model, and apply it to large databases. 100% Java.
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This project aims to develop teaching aids for group theory in chemistry. It consists of two parts: SyMM a backend which determines the point group of a molecule and glSyMM which allows one to display the symmetry opperations on a molecule using OpenGL.
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The Synaptic Simulator is a program which simulates models of single neuronal synapses and compartments, complex constructs of such models. Furthermore the program is able to regain parameters by fitting simulated results with experimental data.
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REMD toolkit is designed as a C++ framework to build a replica-exchange molecular dynamics (REMD) program, suitable for solving the multiple-minima problem that prevents accurate estimation of thermodynamical properties.
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Viewmol is a 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.
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CHIMP aims to provide a complete suite of tools for the investigation and modeling of chemical systems. It currently is able to parse chemical reaction mechanisms and run kinetic Monte Carlo simulations on the reacting system.
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PFMD performs a Molecular Dynamics simulation of some polarizable fluids at the liquid state by means of a dissociable potential. Supported molecules are H2O (water) and MX3, where M is a metal among Al, Fe, or Ga and X is a halogen among Cl, Br, or I.
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A plugin for the Eclipse IDE implementing NumericalChameleon: a powerful numerical convertor, supporting more than 2300 units in 78 categories (physics, radixes, exchange rates, unicode, etc). Fully integrated in the Eclipse IDE (refactoring, copy/paste)
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lazar (Lazy Structure-Activity Relationships) is a tool for the prediction of toxic activities of chemical structures.
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MOLecular weight and atomic COMPosition calculator. Runs in simple command-line or web interface (as CGI). A visual Tk interface is planned.
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GAST-Viz is a toolkit allowing for the creation of OpenGL atomistic simulation applications using discrete element modeling methods. A number of sample applications are included.
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GenChemLab is an OpenGL-based application intended to simulate several common general chemistry laboratory exercises.
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COMSPARI (COMparison of SPectral And Retention Information) is being developed to 1) visualize mass spectrometric data and, more importantly, to 2) visualize 2 sets of mass spectral data simultaneously in a format that easily allows for comparison.
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Console program solves for masses of ingredient chemicals given a chemical formula, solves for ingredient masses given the mass of one ingredient and the chemical formula, solves for the chemical formula given the masses of all ingredients.
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gorbital is a atomic orbital viewer written using gtkmm (gtk--). gorbital displays a 3d interactive view of a electron orbitals. It is meant to be an open source viewer much like Orbital Viewer by David Manthey (http://www.orbitals.com/orb/).
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OCW is a scripting language and interpreter for controlling complex operations of valves and pumps in microfluidic devices. The interpreter program uses parallel ports to interface with any automation project. The program runs on Linux and Windows.
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OpenChem Workbench is an enterprise software suite designed for creating, saving, searching, and exchanging chemical data. It uses existing tools (NIST, Gaussian, CHEMKIN) and its own (easy molecule building, mechanism management, group additivity, etc.)
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A Java program to parse chemical names using IUPAC nomenclature. The output can be either a visualisation of the molecule, or in a form for other programs to use (e.g. CML).
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BlochLib is an expression template library of generic data structures and algorithms to perform large scale nuclear magnetic resonance classical and quantum mechanical spin simulations, with many I/O capabilities,and integrated numerical routines.
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This project provides open software for working with analytical instrumentation data using the ASTM "ANDI" standard.
