Search Results for "molecular dynamics matlab"
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Showing 164 open source projects for "molecular dynamics matlab"
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Molly.jl
Molecular simulation in Julia
Much of science can be explained by the movement and interaction of molecules. Molecular dynamics (MD) is a computational technique used to explore these phenomena, from noble gases to biological macromolecules. Molly.jl is a pure Julia package for MD, and for the simulation of physical systems more broadly. The package is described in a talk at Enzyme Conference 2023 and an earlier talk at the JuliaMolSim minisymposium at JuliaCon 2022. Slides are also available for a tutorial in September... -
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WavePacket (Matlab/Octave)
Dynamics of quantum systems, controlled by external fields
... experiments involving ultrashort light pulses in photo-induced physics or chemistry, including quantum optimal control. Allowing for visualization of dynamics 'on the fly', WavePacket is easy to use . First established in 2004, the present Matlab version is in a stable, mature state. Further development mainly by Burkhard Schmidt at WIAS and FU Berlin. See also our articles at https://doi.org/10.1016/j.cpc.2016.12.007 https://doi.org/10.1016/j.cpc.2018.02.022 https://doi.org/10.1002/JCC.26045 -
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CFDTool - MATLAB CFD Simulation GUI Tool
CFDTool - Easy to Use Fluid Dynamics (CFD) MATLAB Toolbox
CFDTool - An Easy to Use CFD Toolbox for MATLAB ======================================= CFDTool is a MATLAB® Computational Fluid Dynamics (CFD) Toolbox for modeling and simulation of fluid flows with coupled heat transfer. Based on FEATool Multiphysics (https://www.featool.com), CFDTool is specifically designed to make fluid dynamics and heat transfer simulations both easy and enjoyable. - Completely stand-alone and self-contained toolbox - Fully integrated and easy to use Graphical... -
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Basic features: 1. Generate KPOINTS, POTCAR and INCAR for a given POSCAR file; 2. Elastic-constants using stress-strain or energy-strain methods; 3. Equation-of-state fitting; 4. Suggested k-paths for a given crystal structure; 5. Optical adsorption coefficient; 6. Band structure unfolding; 7. Fermi surface; 8. Density-of-states and band-structure; 9. Charge/spin density, Charge density difference; 10. Vacuum level and work function; 11. Wave-function analysis; 12. Molecular...
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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... -
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relax
Molecular dynamics by NMR data analysis
The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using... -
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vmdStore
vmdStore provides a user-friendly interface to free install VMD plugin
vmdStore provides a user-friendly interface to free install VMD plugins. vmdStore also helps you keeping the plugins always updated. Minimum Requirements Operating System: macOS, Linux, or Windows Visual Molecular Dynamics (VMD) 1.9.3 or later -
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RINGS "Rigorous Investigation of Networks Generated using Simulations" is a scientific code developed in Fortran90/MPI to analyze the results of molecular dynamics simulations. Its main feature is the analysis of the connectivity using ring statistics.
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CAMPARI
Software for molecular simulations and trajectory analysis
... and analyzing molecular simulations, in particular of systems of biological relevance. It focuses on a wide availability of algorithms for (advanced) sampling and is capable of combining Monte Carlo and molecular dynamics in seamless fashion. CAMPARI offers the user a very high level of control over all implemented features. For more information and features, please refer to the project's homepage at http://campari.sourceforge.net/V5 -
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UnityMol
Molecular viewer and prototyping framework
Implementation of a visualization prototype for molecular structures and networks using the Unity3D game engine. Implementation of numerous graphical methods as spheres, particle systems, bond, etc.. as well as our recent HyperBalls methodology (see: www.hyperballs.sf.net). -
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WavePacket (C++/Python)
Time-dependent simulation of open and closed quantum systems
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. 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... -
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Atomes
Analysis, visualization, edition of 3D atomistic models
Atomes is a Free (Open Source) cross-platform software licensed under the terms of the Affero GPL v3+ license. Atoms is a toolbox developed to analyze, to visualize and to create/edit three-dimensional atomistic models. Atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes: - Classical MD : DL-POLY and LAMMPS - ab-initio MD : CPMD and CP2K - QM-MM MD : CPMD and CP2K Atomes is developed by Dr. Sébastien Le Roux... -
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QMCF2
Quantum Mechanical Charge Field - Molecular Dynamics
The Quantum Mechanical Charge Field - Molecular Dynamics package in it's second (improved) version. Developed at the University of Innsbruck, Austria. -
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oxDNA
A code primarily aimed at DNA and RNA coarse-grained simulations
The oxDNA code has been moved to https://github.com/lorenzo-rovigatti/oxDNA, please go there for new releases. -
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Optimizer_sovkov
Constructing and optimizing general mathematical and physical models
We present the package Optimizer, aimed at constructing and optimizing general mathematical models of phenomena of versatile nature. It is written in the Matlab algorithmic language and is executed in the Matlab environment with partial functionality in Octave. The convenient visual interface and the detailed manuals are provided. The main benefit of the package is its capability to construct models of any level of complexity in a block-by-block manner. Elementary model blocks can be collected... -
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MD Log parser
Standalone application for parsing MD simulation Log files
The MD Log Parser project focuses on creating a tool designed to parse log files from molecular dynamics (MD) simulations and generate informative graphs. Log files from MD simulations contain crucial details regarding the simulation's progression, energy terms, trajectories, and other pertinent parameters. Extracting and comprehensively analyzing this data manually can be both time-intensive and demanding. Consequently, the MD Log Parser project seeks to automate this procedure, offering... -
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WaveTrain (Python)
Quantum dynamics of chain-like systems using tensor train formats
WaveTrain is an open-source software for numerical simulations of chain-like quantum systems with nearest-neighbor (NN) interactions only (with or without periodic boundary conditions). This Python package is centered around tensor train (TT, or matrix product) representations of quantum-mechanical Hamiltonian operators and (stationary or time-evolving) state vectors. WaveTrain builds on the Python tensor train toolbox scikit_tt, which provides efficient construction methods, storage... -
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GrowthRates
Calculate growth rates from microplate reader output
The Bellingham Research Institute (BRI) develops and distributes software that is free of charge to academic and other non-profit organizations. GrowthRates is our software tool that simplifies the analysis of microplate reader output from microbial growth experiments without having to program in Python, R, or MATLAB. It automates the calculation of growth rate parameters, including rates, lag times, maximum population density. Manual calculation of those parameters requires at least 5... -
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http://loto.sourceforge.net/ hosts 4 projects of free software related to materials science and physics. They are loto, feram, compasses and xtalgrowth.
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XMD is a program for performing molecular dynamic simulations on metals and some ceramics materials at the atomic scale. It models atomic energies and dynamics using user defined pair potentialsl, EAM potentials and some hard coded potentials.
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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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ROBOOP
Object oriented library in C++ for robotics simulation
This library (ROBOOP) is a C++ robotics object oriented programming toolbox suitable for synthesis, and simulation of robotic manipulator models in an environment that provides ``MATLAB like'' features for the treatment of matrices. Its is a portable tool that does not require the use of commercial software. A class named Robot provides the implementation of the kinematics, the dynamics and the linearized dynamics of serial robotic manipulators. A class named Stewart provides the implementation... -
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LAMMPS
Large-scale Atomic/Molecular Massively Parallel Simulator
LAMMPS is a classical molecular dynamics simulator designed for parallel machines. It can model atomic, polymeric, biological, metallic, or mesoscale systems using a variety of force fields and boundary conditions and is easy to modify or extend. -
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Matlab m files are provided to follow simulation studies provided in Doan et al. "Applications of Coarse-Grained Models in Metabolic Engineering", Frontiers in Molecular Biosciences, 2022.
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MOF-VR is a virtual reality program developed for Microsoft Windows and HTC Vive that allows for hypothetical metal-organic frameworks (MOFs) to be constructed and tested in molecular dynamics simulations of guest molecules.