Search Results for "molecular dynamics simulation"
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Showing 387 open source projects for "molecular dynamics simulation"
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FreeCAD
A free and open source multiplatform 3D parametric modeler
FreeCAD is an open-source parametric 3D modeler made primarily to design real-life objects of any size. Parametric modeling allows you to easily modify your design by going back into your model history and changing its parameters. FreeCAD allows you to sketch geometry constrained 2D shapes and use them as a base to build other objects. It contains many components to adjust dimensions or extract design details from 3D models to create high quality production ready drawings. FreeCAD is a... -
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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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Bullet Physics SDK
Real-time collision detection and multi-physics simulation for VR
This is the official C++ source code repository of the Bullet Physics SDK: real-time collision detection and multi-physics simulation for VR, games, visual effects, robotics, machine learning etc. We are developing a new differentiable simulator for robotics learning, called Tiny Differentiable Simulator, or TDS. The simulator allows for hybrid simulation with neural networks. It allows different automatic differentiation backends, for forward and reverse mode gradients. TDS can be trained... -
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Kinetic.jl
Universal modeling and simulation of fluid mechanics upon ML
Kinetic is a computational fluid dynamics toolbox written in Julia. It aims to furnish efficient modeling and simulation methodologies for fluid dynamics, augmented by the power of machine learning. Based on differentiable programming, mechanical and neural network models are fused and solved in a unified framework. Simultaneous 1-3 dimensional numerical simulations can be performed on CPUs and GPUs. -
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PowerSimulationsDynamics.jl
Julia package to run Dynamic Power System simulations
PowerSimulationsDynamics.jl is a Julia package for power system modeling and simulation of Power Systems dynamics. -
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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 - 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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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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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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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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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 https... -
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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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OpenDSS-G
A graphical view of OpenDSS
OpenDSS-G (fomer DSSim-PC) is a new step in the evolution of simulation tools for planning and operations based in OpenDSS. This interface has adopted the functionalities of OpenDSS for making easier to the user to use the advance features of the platform. This version includes the parallel processing features included in OpenDSS. The interface is faster and by using graphical objects and forms the user can describe the power system, configure the processor utilization and many more advance... -
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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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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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Beampath
Beam dynamics simulations in linear accelerators and beamlines
BEAMPATH is a 2D and 3D code for simulation of space charge dominated beam dynamics in linear particle accelerators and beam transport. The program is used for particle-in-cell simulation of axial-symmetric, quadrupole-symmetric and z-uniform beams in a channel containing RF gaps, radio-frequency quadrupoles, multipole lenses, solenoids, bending magnets, accelerating waveguides. Detailed description of model can be found in Y.K.Batygin, “Particle-in-cell code BEAMPATH for beam dynamics... -
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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. - Developed with Synchronized functioning of Python and Batch scripts - Compatible on Windows - Accepted on Journal of Computational Chemistry - DOI: 10.1002/jcc.27390 -Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK - Combinatorial Molecule Generation - Integrated with Molecule Drawing Tool - JSME Editor - If you are facing any issues or for queries . Contact... -
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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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Insensitive
NMR spin dynamics simulation
Insensitive (Incredible Nuclear Spin EvolutioN SImulation Tool Intended for Visual Education) is an application to simulate the NMR experiment based on the quantum mechanical density matrix formalism. It is available for Mac OS X 10.6 and above and iOS 5.1.1 and above. Please refer to the paper published in Concepts In Magnetic Resonance, 2011, 38A (2), 17-24. -
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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... -
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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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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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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...