Search Results for "molecular dynamics simulation"
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Showing 30 open source projects for "molecular dynamics simulation"
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JSBSim
An open source flight dynamics & control software library
JSBSim is a multi-platform, general purpose object-oriented Flight Dynamics Model (FDM) written in C++. The FDM is essentially the physics & math model that defines the movement of an aircraft, rocket, etc., under the forces and moments applied to it using the various control mechanisms and from the forces of nature. JSBSim can be run in a standalone batch mode flight simulator (no graphical displays a.k.a. console mode) for testing and study, or integrated with the Unreal engine, FlightGear and many other simulation environments. -
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CFDTool - CFD & OpenFOAM GUI Toolbox
CFDTool - Easy to Use Computational Fluid Dynamics (CFD) Toolbox
CFDTool - "CFD Simulation Made Easy" CFDTool is a fluid dynamics toolbox for modeling and simulation of flows with coupled heat transfer. Based on FEATool Multiphysics (https://www.featool.com), CFDTool is specifically designed to make advanced fluid mechanics and heat transfer simulations both easy and enjoyable. - Completely stand-alone and cross-platform self-contained toolbox - Optionally use as MATLAB Add-On toolbox - Fully integrated and easy to use MATLAB GUI - Modeling and simulation in 1D, 2D, 3D, and axisymmetric/swirl/cylindrical coordinate systems - Seamless OpenFOAM GUI and SU2 CFD solver integrations (https://www.featool.com/Easy-to-Use-OpenFOAM-GUI) - Built-in geometry and CAD tools - Automatic mesh and grid generation - Pre-defined equations and boundary conditions for: + Incompressible viscous fluid flows (Navier-Stokes equations) + Compressible, supersonic, trans-sonic, and turbulent flows + Heat conduction with conjugate heat transfer -
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FEATool Multiphysics - FEA & CFD Toolbox
FEATool Multiphysics is an easy-to-use FEA and CFD Simulation Toolbox
...Moreover, native itegration with MATLAB and Python allows advanced simulation scripts and programmatic use cases such as in AI and machine learning [2]. [1]: https://www.featool.com/Easy-to-Use-OpenFOAM-GUI/ [2]: https://featool.com/model-showcase/2024-11-12-CFD-and-Flow-Prediction-Based-on-Deep-Learning -
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WavePacket (Matlab/Octave)
Dynamics of quantum systems, controlled by external fields
WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations, partly also classical or quantum-classical Liouville equations. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including quantum optimal control. ... -
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Optimizer_sovkov
Constructing and optimizing general mathematical and physical models
...Elementary model blocks can be collected in libraries, and we have already written many such library programs. Many of these programs are already available along with the main package. Currently, the main focus of these is computational quantum mechanics, analysis and simulation of molecular spectra, and general-purpose approximants. The package provides the most reliable modern strategies for linear and non-linear model optimization, regularization, and hypothesis tests. Parallel computing is supported. -
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RenewNet Foundry
Building blocks for the renewable energy industry.
RenewNet Foundry is a repository for an integrated set of simulation components for system simulation of wind, wave and tidal energy systems. -
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MolDynSim
TrajLab subproject: Molecular dynamics simulations in MATLAB
This is a subproject of TrajLab which is probably the first attempt for a general purpose molecular simulation package in MATLAB. While the authors are aware that many other highly specialized and highly optimized program packages for the same purpose exist (e. g. AMBER, GROMACS, NAMD, etc.), the MATLAB environment offers easy access to manipulating the codes, testing novel algorithms, non-standard force fields and performing all kinds of numerical experiments. -
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MetaStable
TrajLab subproject: Metastability analysis of molecular conformations
This is a subproject of TrajLab which is probably the first attempt for a general purpose molecular simulation package in MATLAB. While the authors are aware that many other highly specialized and highly optimized program packages for the same purpose exist (e. g. AMBER, GROMACS, NAMD, etc.), the MATLAB environment offers easy access to manipulating the codes, testing novel algorithms, non-standard force fields and performing all kinds of numerical experiments. -
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diauxic growth model ensemble
An ensemble of models showing diauxic growth behavior
An ensemble of mathematical model is presented that all show diauxic growth behaviour of a bacterial culture. Carbon catabolite repression (CCR) is the main mechanism controlling carbohydrate uptake in bacteria, and therefore also controlling whether or not different carbon sources are metabolized in parallel or sequentially. Although described as a paradigm of the regulation of bacterial metabolism, the underlying mechanisms remain controversial. The models in the ensemble can... -
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Volterra2.0
Volterra series Identification Tool
Orthogonal method for the Identification of Volterra series. It is an extension of Lee-Schetzen method with two major improvments: 1. Reduced identification uncertainty in diagonal kernel points. 2. Possibility to identify each Volterra kernel with an input with different variance. This feature reduces the identification noise on lower order kernels and improve the "resolution" on higher order kernels. For reference see: Simone Orcioni. Improving the approximation ability of... -
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WavePacket
Dynamics of quantum systems, controlled by external fields
WavePacket is a toolkit for numerical simulation of distinguishable particles. It can solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations, as well as classical or quantum-classical Liouville equations. External electric fields can be added within the semiclassical dipole approximation, thus WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including quantum optimal control. ... -
12
MatODE
Matlab interface to the Open Dynamics Engine (ODE)
MatODE is a simple Matlab toolbox for interfacing to the Open Dynamics Engine rigid body physics simulator (ODE, by Russell Smith), created by the Delft Biorobotics Lab (Delft University of Technology, Delft, The Netherlands). The system to be simulated is defined in an XML file, while the joint positions and motor signals can be sensed and actuated from a Matlab script. Examples are provided. Starting at version 0.30, MatODE is only available for Windows and Linux 64-bit. For older... -
13
igafem
Open source 3D Matlab Isogeometric Analysis Code
Isogeometric analysis (IGA) is a fundamental step forward in computational mechanics that offers the possibility of integrating methods for analysis into Computer Aided Design (CAD) tools and vice versa. The benefits of such an approach are evident, since the time taken from design to analysis is greatly reduced leading to large savings in cost and time for industry. The tight coupling of CAD and analysis within IGA requires knowledge from both fields and it is one of the goals of the... -
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QUDeX-MS
Hydrogen/deuterium exchange estimation for isotopic fine structure MS
Hydrogen-deuterium exchange coupled to mass spectrometry permits analysis of structural dynamics, stability, and molecular interactions of proteins. Resolving isotopic fine structure during mass spectrometry has been recently demonstrated to allow direct detection and quantification of deuterium incorporation distinct from peaks corresponding to non-deuterium incorporated natural abundance heavy isotopomers. Here, we present a graphical tool that allows for a rapid and automated estimation of deuterium incorporation from a spectrum with isotopic fine structure resolved. ... -
15
AeroDataBase
Aircraft aerodynamic database
A collection of aerodynamic data in HDF format. The data is used in the semiempirical models of aircraft aerodynamic coefficients. Reference: Aircraft Dynamics: From Modeling to Simulation Marcello R. Napolitano, Wiley, 2012. http://eu.wiley.com/WileyCDA/WileyTitle/productCd-EHEP002021.html -
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PRIN-3D (PRoto-code for Internal flows modeled by Navier-Stokes equations in 3-Dimensions) is a CFD code written in MATLAB, with turbulent and reactive capabilities.
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mcompartments
A Matlab/GNU Octave package for dynamic box models
A Matlab/GNU Octave package for dynamic box models with any number of species and compartments. Box models are useful to study the dynamics of chemicals within systems that can be described by different compartments (e.g. environmental systems). -
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Elastic network models (ENMs) have been shown to generate the dominant functional equilibrium motions of biomolecules quickly and efficiently. MAVEN simplifies ENM generation, allows for diverse models to be used, and facilitates useful analyses.
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MIT SPHERES Simulation (Release)
MIT's spacecraft simulator for control algorithm development
The SPHERES simulation is designed to support most software-related aspects of single- and multi-satellite SPHERES operations. The simulation code base consists of simulated versions of most of the SPHERES core flight code and additional code that simulates dynamics, communications, and other environmental interaction. The simulation is particularly valuable during the early stages of algorithm development and implementation as an aid in accelerating the learning curve for any Guest Scientist for SPHERES. ... -
20
Osmotic Pressurization Dynamics
Calculates dynamics of osmosis-based pressure generation using PEG.
This MATLAB script calculates pressure as a function of time inside a submerged membrane-bound compartment containing an aqueous PEG solution as an osmotic driver. It can also be used to calculate a membrane's hydraulic permeability by fitting experimental data. The model used accounts for the dilution effects caused by the compartment's expansion. All of this project's resources can be found in the "Files" section. -
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illustrative_progs
collection of illustrative programs:small games, simulators: C, Matlab
a collection of small and medium-sized simulation programs that I made explicitely for dydactic and/or documentation purposes. Browse the files, don't click on widnload because there are multiple zips!! All are related to rigidbody dynamics used to make vehicle simulators in the simplest way. Other types of programs may figure too: Snake or Tetris in C for showing the C programming style opted for the other, more specific programs. -
22
abc-sde
approximate Bayesian computation for stochastic differential equations
A MATLAB toolbox for approximate Bayesian computation (ABC) in stochastic differential equation models. It performs approximate Bayesian computation for stochastic models having latent dynamics defined by stochastic differential equations (SDEs) and not limited to the "state-space" modelling framework. Both one- and multi-dimensional SDE systems are supported and partially observed systems are easily accommodated. Variance components for the "measurement error" affecting the... -
23
NaRIBaS
Unix-based preparation and analysis toolbox for molecular simulations
Unix-based preparation and analysis toolbox for Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab using bash scripts, Gromacs tools and Matlab functions. NaRIBaS provides a framework that decouples user input parameter and terminal based command lines. NaRIBaS does not replace a simulation software and specific analysis tools like Gromacs, but it allows iterative repetition of tasks while changing specific input parameter. The toolbox is to be understood as a scripting... -
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TrajLab
MATLAB based programs for trajectory simulations of molecules
TrajLab (which stands for TRAJectory LABoratory) consists of two sets of MATLAB program packages. While subproject MolDynSim deals with generation of molecular trajectories (and other aspects of molecular simulation), subproject MetaStable is dedicated to the analysis of molecular trajectories by detecting metastable conformations (as well as other analysis techniques). Note that each of the two sub-projects has its own SVN repository, wiki, tracker, etc: Probably TrajLab is the first attempt for a general purpose molecular simulation package in MATLAB. ... -
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gfit creates an interface between computational models and experimental data and provides tools for their analysis
