Search Results for "molecular dynamics simulation"
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Showing 320 open source projects for "molecular dynamics simulation"
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WaterLily.jl
Fast and simple fluid simulator in Julia
WaterLily.jl is a fluid dynamics simulation package in Julia that uses lattice Boltzmann methods (LBM) to simulate incompressible flows and fluid-structure interactions in two dimensions. It is designed for easy use and rapid prototyping of physical systems involving particles, obstacles, and hydrodynamic forces. The package is well-suited for educational purposes, computational physics research, and lightweight fluid simulations. -
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OpenRocket
Model-rocketry aerodynamics and trajectory simulation software
OpenRocket is a free and fully featured simulation software for designing, analyzing, and optimizing model rockets before physical construction and launch. It provides a comprehensive environment where users can assemble rocket components, visualize designs in both 2D and 3D, and simulate flight behavior using accurate aerodynamic and physics models. The software incorporates six-degree-of-freedom flight simulation, allowing it to model real-world dynamics such as stability, drag, thrust, and staging effects. ... -
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BioNeMo
BioNeMo Framework: For building and adapting AI models
BioNeMo is an AI-powered framework developed by NVIDIA for protein and molecular generation using deep learning models. It provides researchers and developers with tools to design, analyze, and optimize biological molecules, aiding in drug discovery and synthetic biology applications. -
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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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BioEmu
Inference code for scalable emulation of protein equilibrium ensembles
...To reconstruct the side-chains, several tools are available. As an example, we interface with HPacker to conduct side-chain reconstruction and also provide basic tooling for running a short molecular dynamics (MD) equilibration. -
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HomeRobot
Mobile manipulation research tools for roboticists
HomeRobot is an open source robotics framework developed by Facebook Research (Meta AI) that provides a complete software stack for mobile manipulation in real-world and simulated environments. Designed for low-cost robots such as the Hello Robot Stretch, HomeRobot enables agents to perceive, navigate, and interact with their surroundings through vision and manipulation. The system focuses on Open Vocabulary Mobile Manipulation (OVMM) — a challenging task in which a robot must explore an... -
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FairChem
FAIR Chemistry's library of machine learning methods for chemistry
...Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. Tasks span heterogeneous domains—catalysis (OC20-style), inorganic materials (OMat), molecules (OMol), MOFs (ODAC), and molecular crystals (OMC)—allowing one model family to serve many simulations. The README provides quick paths for pulling models (e.g., via Hugging Face access), then running energy/force predictions on GPU or CPU. -
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MuJoCo
Multi-Joint dynamics with Contact. A general purpose physics simulator
MuJoCo, developed and maintained by Google DeepMind, is a high-performance physics engine designed for simulating complex, articulated systems that interact through contact. It is widely used in research fields such as robotics, biomechanics, computer graphics, animation, and machine learning, where fast and accurate physics simulations are essential. The engine provides a robust C API optimized for real-time computation, making it suitable for scientific research and advanced simulation... -
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foam-extend
Open Source CFD Toolbox
The foam-extend project is a fork of the OpenFOAM® open source library for Computational Fluid Dynamics (CFD). The goal of this project is to integrate community contributions to the foam-extend CFD simulation toolbox. It is an open project welcoming and integrating contributions from all users and developers. -
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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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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 anisotropic NMR parameters such as RDCs and PCSs, the investigation of stereochemistry in dynamic ensembles, and the analysis of relaxation dispersion data. -
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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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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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The goal of this project is to open the OpenFOAM CFD toolbox to community contributed extensions. Visit https://sourceforge.net/p/openfoam-extend/wiki/Home/ for more information. OPENFOAM(R) is a registered trademark of OpenCFD Limited.
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GromacsProSuite
Graphical User Interface for Gromacs
This tool is an integrated graphical interface that simplifies molecular dynamics simulations using Gromacs. It provides a structured, tab-based environment to set up, execute, and analyze simulations data without complex command-line operations. The software automates tasks such as topology generation, solvation, ion addition, minimization, equilibration, and production runs while executing GROMACS commands in the background. -
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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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cfMesh
A library for polyhedral mesh generation
cfMesh is an open-source library for volume mesh generation based on OpenFOAM. It implements various meshing workflows for volume mesh generation needed for CFD simulations with OpenFOAM. It is already a part of foam-extend, OpenFOAM for Windows, Caelus and OpenFOAM+ released by ESI. This repository is intended for contribution and collaborative development. If you have a new meshing algorithm or interested in contributing to cfMesh, do not hesitate to contact us. Please note that... -
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42
Simulation for spacecraft attitude control system analysis and design
42 is a comprehensive general-purpose simulation of spacecraft attitude and orbit dynamics. Its primary purpose is to support design and validation of attitude control systems, from concept studies through integration and test. 42 accurately models multi-body spacecraft attitude dynamics (with rigid and/or flexible bodies), and both two-body and three-body orbital flight regimes, modelling environments from low Earth orbit to throughout the solar system. 42 simulates multiple spacecraft concurrently, facilitating studies of rendezvous, proximity operations, and precision formation flying. ... -
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CAMPARI
Software for molecular simulations and trajectory analysis
...Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing 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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Minsky
System dynamics program with additional features for economics
Minsky brings system dynamics and monetary modelling to economics. Models are defined using flowcharts on a drawing canvas (as are Matlab's Simulink, Vensim, Stella, etc). Minsky's unique feature is the "Godley Table", which uses double entry bookkeeping to generate stock-flow consistent models of financial flows. Minsky is good for demonstrating mathematics too, with the most "math-like" interface in system dynamics. Sign up to Minsky's Patreon page (for as little as $1 a month) at... -
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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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WavePacket (C++/Python)
Time-dependent simulation of open and closed quantum systems
Note: This package has been superseded by a Python-only package. See https://github.com/ulflor/wavepacket for the follow-up project. 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 or chemistry. ... -
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FluidS
A fluid simulator based on Navier-Stokes equations
It uses Navier-Stokes equation as the physical model, the numerical solution obtained by real-time calculation includes scalar and velocity fields displayed in the OpenGL control. Users have a choice of 64x64 and 128x128 resolutions and 7 color options. Its core algorithm of the simulation process refers to Robert Bridson's Fluid Simulation for Computer Graphics. It uses the numerical solution of Navier-Stokes equations to predict the density and velocity distribution of particles in each... -
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ERmod
Approximate solvation free energy calculator
...The program allows users to calculate the solvation free energy to arbitrary solvents, including inhomogeneous systems, and can run in cooperation with state-of-art molecular simulation software, such as LAMMPS, GROMACS and/or AMBER. -
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MzDOCK - Multiple Ligand Docking Tool
MzDOCK is A Virtual Screening Tool For Drug Discovery Research
- Molecular Docking Virtual Screening Tool To Aid In Drug Discovery Research. - Published in Wiley, Journal of Computational Chemistry . Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27390 - Developed with Synchronized functioning of Python and Batch scripts -Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK - Integrated with Molecule Drawing Tool - JSME Editor - If you are facing any issues or for queries . Contact us -...
