Search Results for "molecular dynamics simulation"
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160 projects for "molecular dynamics simulation" with 1 filter applied:
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Rezku Point of SaleRezku is an all-inclusive ordering platform and management solution for all types of restaurant and bar concepts. You can now get a fully custom branded downloadable smartphone ordering app for your restaurant exclusively from Rezku.
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All-in-one solution to control corporate spendingWallester Business is a leading world-class solution to optimize your company’s financial processes! Issuing virtual and physical corporate expense cards with an IBAN account, expense monitoring, limit regulation, convenient accounting, subscription control — manage your finance on all-in-one platform in real time! Wallester Business benefits your business growth!
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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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Planck.js
2D JavaScript Physics Engine
Planck.js is a JavaScript rewrite/port of the physics engine Box2D, designed to provide 2D rigid-body physics simulation usable directly in web contexts or any JavaScript environment. By offering collision detection, rigid-body dynamics, joints, and simulation capabilities, Planck.js makes it possible for developers to build physically realistic 2D games, simulations, or visualizations in browsers or Node.js without relying on native code. Its API mirrors Box2D’s concepts — bodies, fixtures, shapes, joints — which makes it familiar to users of classic Box2D, while being idiomatic for JavaScript developers. ... -
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Sandspiel
Creative cellular automata browser game
...Its simulation engine models particle dynamics and fluid interactions, creating visually engaging and often unpredictable outcomes that mimic natural processes. Sandspiel also emphasizes community interaction by allowing users to share, fork, and remix creations, turning the platform into a collaborative sandbox for experimentation. The architecture is designed to support extensibility, including the potential to define custom elements through programmable APIs. -
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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. -
Quality and compliance software for growing life science companiesAutomate gap analysis across FDA, ISO 13485, MDR, and 28+ regulatory standards. Cross-map evidence once, reuse across submissions. Get real-time risk alerts and board-ready dashboards, so you can expand into new markets with confidence
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Diffusion for World Modeling
Learning agent trained in a diffusion world model
Diffusion for World Modeling is an experimental reinforcement learning system that trains intelligent agents inside a simulated environment generated by a diffusion-based world model. The project introduces the idea of using diffusion models, commonly used for image generation, to simulate the dynamics of an environment and predict future states based on previous observations and actions. Instead of interacting directly with a real environment, the reinforcement learning agent learns within... -
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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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colleague-skill
Transform a cold separation into a warm Skill
colleague-skill is a specialized agent skill designed to simulate a collaborative teammate within AI-driven workflows, enabling agents to behave more like human colleagues in problem-solving scenarios. The project focuses on enhancing interaction quality by introducing role-based behavior, contextual awareness, and cooperative task execution. It allows agents to provide suggestions, feedback, and alternative approaches, mimicking real-world collaboration dynamics. The system likely... -
Employees get more done with RipplingEffortlessly manage the entire employee lifecycle, from hiring to benefits administration. Automate HR tasks, ensure compliance, and streamline approvals. Simplify IT with device management, software access, and compliance monitoring, all from one dashboard. Enjoy timely payroll, real-time financial visibility, and dynamic spend policies. Rippling empowers your business to save time, reduce costs, and enhance efficiency, allowing you to focus on growth. Experience the power of unified management with Rippling today.
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SpikingJelly
SpikingJelly is an open-source deep learning framework
SpikingJelly is an open-source deep learning framework for spiking neural networks that is primarily built on top of PyTorch and aimed at neuromorphic computing research. The project provides the components needed to build, train, and evaluate neural models that communicate through discrete spikes rather than the continuous activations used in conventional artificial neural networks. This makes it especially relevant for researchers interested in biologically inspired computing, event-driven... -
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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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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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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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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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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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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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skunks
3D driving simulation based on Open Dynamics Engine
Sour*eforge.net has become inaccesible to me because of Cl*udflare. The latest version of skunks is on my site: https://matei.one/. 3D realistic driving (not racing) simulation with software rendering, based on Open Dynamics Engine (which is included in all *.tar.gz files so it doesn't have to be downloaded separately). 10 cars (all electric) and 16 tracks are available in version 5.1.0. Cars and tracks can be easily created and modified. Only SDL 1.2 or SDL 2 required besides standard C library. GNU/Linux and Wind0ws executables are available. ... -
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ransfoil
console to calculate airflow around an airfoil based on RANS approach
RANSFOIL is a console program to calculate airflow field around an isolated airfoil in low-speed, subsonic, transonic or supersonic regime by numerically solving the Reynolds averaged Navier-Stokes (RANS) equations using mature computational fluid dynamics (CFD) method. As postprocess results, the aerodynamic parameters of the airfoil, e.g., lift coefficient and drag coefficient, can be integrated from the airflow distribution near wall boundary. In addition, the coupling between airflow and... -
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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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Zgoubi is a raytracing code. Since 1972 it pushes charged particles through accelerators and beam lines, by stepwise solution of Lorentz force equation - and their spins via Thomas-BMT differential equation. Zgoubi simulates beam dynamics and polarization in a variety of accelerators (storage ring, synchrotron, cyclotron, betatron, microtron, FFAG, multi-pass ERL, etc) and optical systems (beam lines, magnetic and electrostatic optical components, time-of-flight and mass...
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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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UIBM (= Universal Individual-Based Model) is an agent-based simulation/3d-dvisualization of the dynamics within multispecies plant communities of Northwest Europe, parameterized from databases using universal scaling laws.
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PUPIL (Program for User Package Interface and Linking), is a software environment that allows developers to link quickly and efficiently together multiple pieces of software in a fully automated multi-scale simulation. More specifically, it supports QM/MM MD simulations where the user might choose among any of the different MD engines and QM engines, which are connected to PUPIL as external programs through a tiny specific interface. One of the main advantages here is that the user can use...
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Mimosa is a modeling and simulation platform, covering the process from building conceptual models to running the simulations. The specification uses ontologies and an extensible set of formalisms for the dynamics. The simulation kernel is based on DEVS.
