Search Results for "molecular dynamics matlab" - Page 4
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Showing 164 open source projects for "molecular dynamics matlab"
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MDcore is an Open-Source library implementing the core functionality of a Molecular Dynamics engine. The engine is inherently multi-threaded and runs efficiently on multi-processor/multi-core shared-memory architectures.
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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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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... -
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PolySim
Polymer simulation utilites
Polymer simulation utilites for bead coarse-grained models of polymers. Includes 1) lattice monte carlo. Many kinds of lattices are supported. It shouldn't be a problem to implement any new specific one (discrete models) 2) off-lattice monte carlo and molecular dynamics (continuous models) Latter one is rebuild of earlier version of simpatico (http://gemini.cems.umn.edu/research/morse/code/simpatico/home.php) project. Input and output are based on PDB file format which is better... -
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sphrheo
SPH add-on to LAMMPS for the rheology of Non-Newtonian liquids
This package comprises a set of add-ons to the popular LAMMPS molecular dynamics software to study the rheology of Non-Newtonian liquids with moving boundaries. Licensed under the GPL, this software is free to use and reproduce under the same terms. It is simple to install and extend. At the current stage, it provides libraries for strain-rate dependent viscosity, a dynamic stress model (Rolie-Poly), and the inclusion of colloidal particles in a viscoelastic solvent. -
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piv_clustering
structural clustering of atomic trajectories based on PIV
This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The approach... -
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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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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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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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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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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... -
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allink
Software for data analysis, image processing, simulations, solver.
Collection of utilities based on two basics classes: Matematica and VarData. Matematica) performs math operations on vectors and matrices for smoothing, interpolation, convolution, image processing... VarData) manipulate a structure of points connected by links. Addraw) openGL engine. ElPoly) analyze mechanical properties of polymer and membrane like structures. Addyn) perform molecular dynamics and Monte Carlo simulations and has a solver for 4th oder PDE. Avvis) perform all... -
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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. Possibly this is a link for supplying material to some... -
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fOOm-d (framework for Object Oriented molecular dynamics) is a molecular dynamics framework with an emphasis on methods that require coupling of separate trajectories - e.g., EVB methods and a range of classical-trajectory guided quantum dynamics methods
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Hy3S uses advanced MPI parallelized hybrid stochastic simulation methods to quickly compute the dynamics of biochemical networks with thousands of species/reactions. Many features included (see Home Page). An easy-to-use GUI (Matlab req) is included.
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GridMD is the C++ class library intended to help the developers to quickly build the molecular dynamics or Monte-Carlo simulation programs and to run it in the distributed environment.
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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 data... -
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nwhess2freq
Calculates frequencies/modes from an nwchem generated hessian
This is a simple Octave script which calculates the frequencies/normal modes from an nwchem generated hessian matrix. The advantage of having a separate script for this is that you can use the same hessian to calculate frequencies for different isotopic substitutions i.e. you only have to run one nwchem calculation. The script is finished in its current form in the sense that it is feature complete. Feel free to amend, translate, copy, steal etc. See the README in the code repository... -
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Acquisition software for electron microscopes. Runs on FEI Tecnai and Titan microscopes and is usable in material and life science applications
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The Python Unified Membrane Analysis Toolkit is a suite of python tools for analyzing molecular dynamics simulations of membranes.
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lagrange_simulation_mechanics
simulations with Lagrangian method,both symbolic and by numeric deriv
alleged to the video 'tutorial' "the Mechanics and its Simulation". Simulation with Lagrangian method, both symbolic, and by numerical derivation. All well-grouped in folders. there is also a 'review' in 3 demos of the Newtonian dynamics: mass-spring systems. most of progs are written in C, with use of SDL lib to display simple graphics and have real-time interactivity. As to programming complexity, it's very simple... this all aims at classical physics simulation in a simple but efficient way... -
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ASyncRE-BigJob
Asynchronous Replica Exchange with BigJob
A distributed replica exchange molecular dynamics framework written in Python built on top of BigJob (https://github.com/saga-project/BigJob/wiki). The software is extensible to any molecular dynamics engines. Modules for AMBER and IMPACT are included. Download: https://sourceforge.net/projects/asyncrebigjob/files/latest/download See README for installation instructions. See documentation in doc/ subdirectory. Git access: git clone https://github.com/saga-project/asyncre-bigjob