Search Results for "molecular dynamics simulation"
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Showing 20 open source projects for "molecular dynamics simulation"
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BrandMail Email Signatures for OutlookBrandMail®, developed by BrandQuantum, is a software solution that seamlessly integrates with Microsoft Outlook to empower every employee in the organisation to automatically create consistently branded emails via a single toolbar that provides access to brand standards and the latest pre-approved content.
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Ditto Edge Server is a lightweight standalone server for resource-constrained edge environments, based on the core Ditto Edge SDK.Ditto's Edge SDK is the only thing your edge devices need to ensure your application is operational in any environment, regardless of network conditions.
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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. -
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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... -
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Optimizer_sovkov
Constructing and optimizing general mathematical and physical models
...Elementary model blocks can be collected in libraries, and we have already written many such library programs. Many of these programs are already available along with the main package. Currently, the main focus of these is computational quantum mechanics, analysis and simulation of molecular spectra, and general-purpose approximants. The package provides the most reliable modern strategies for linear and non-linear model optimization, regularization, and hypothesis tests. Parallel computing is supported. -
Office Ally: Healthcare Software for Your Medical PracticeService Center by Office Ally is a trusted revenue cycle management platform used by over 65,000 healthcare organizations processing more than 350 million claims annually. With it, providers can verify patient eligibility and benefits, upload and submit claims, correct rejected claims, check claim status, and obtain remits. With multiple claim types and submission options, providers can easily submit claims to any payer from any practice management system. Transactions are secure, ensuring the confidentiality of sensitive patient information. With no needed implementation, providers can quickly and effortlessly streamline their billing processes, increase their financial performance, simplify medical billing, and reduce claim rejections for faster reimbursements.
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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.
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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.
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Tahoe is a research-oriented platform for the development of numerical methods and models for the simulation of complex material behavior.
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Makani
Makani was developed a commercial-scale airborne wind turbine
...This open-source repository contains the complete software stack that powered Makani’s research and flight systems, including the flight simulator, autopilot controller, avionics firmware, visualization tools, and ground control software. The software enables simulation, control, and analysis of the Makani M600 turbine system, designed to operate offshore and autonomously manage complex aerodynamic behaviors. Built primarily in C++ and Python, the codebase integrates real-time flight control, sensor fusion, aerodynamic modeling, and telemetry visualization. The project also provides comprehensive simulation environments for studying airborne wind power systems and flight dynamics. ... -
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PMCGPU
Parallel simulators for Membrane Computing on the GPU
Membrane Computing is a new research area (within Natural Computing) that aims to provide computing devices abstracted from the functioning and structure of living cells. These devices are called P systems. The objective of this project (PMCGPU) is to bring together all the researchers working on the development of parallel simulators for P systems, specially those using the GPU (e.g. CUDA, OpenCL, etc). Other parallel platforms are also welcome (multicore and manycore, FPGAs,... -
Manage your hosting business with our vacation rental softwareWhether you’re a new or established business, you can rely on Lodgify’s vacation rental property management software for support through every step of your journey.
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TF Quant Finance
High-performance TensorFlow library for quantitative finance
TF Quant Finance is a high-performance library of quantitative finance components built on TensorFlow, aimed at research and production workloads. It implements pricing engines, risk measures, stochastic models, optimizers, and random number generators that are differentiable and vectorized for accelerators. Users can value options and fixed-income instruments, simulate paths, fit curves, and calibrate models while leveraging TensorFlow’s jit compilation and automatic differentiation. The... -
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PixelFlow
A Processing/Java library for high performance GPU-Computing (GLSL)
PixelFlow is a Processing library focused on advanced graphics and visual effects, offering an extensive suite of GPU-based tools for visual artists, researchers, and creative coders. It enables real-time simulation and rendering of complex effects such as fluid dynamics, reaction-diffusion systems, soft shadows, and more, all powered by GLSL shaders. Its modular structure allows for chaining and composing various visual effects easily, making it ideal for installations, performances, and visual experimentation. -
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MDA
Molecular Dynamics Analyzer (MDA)
MDA is a 3D single-particle tracking software that explicitly addresses fluorescence microscopy experiments deep in living specimens. It is capable of minimizing the systematic error that occurs with astigmatism-based 3D techniques owing to the aberrations induced by the refractive index mismatch. In contrast to existing techniques, the method determines the aberration directly from the acquired 2D image stream by exploiting the inherent particle movement and the redundancy introduced by the... -
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RANGE: produce random genetic transcription networks in the NEMO language, which when compiled outputs models in Systems Biology Markup Language. Generate synthetic microarray data, or use NEMO alone to SBML-ize a network, or visualize it in cytoscape.
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Bio.B-Gen
Initial system (box) generator for biological molecular simulations
"Bio.B-Gen" is a command line tool to generate initial systems for biological molecular simulations. "Bio.B-Gen" was mainly designed to be used with the GROMACS molecular dynamics simulation package (http://www.gromacs.org). "Bio.B-Gen" depends on the GROMACS topology and force field information (.top and .itp data files) during the generation stage. "Bio.B-Gen" adds specified number of copies of a molecule to an existing configuration to a specified spacial domain inside the system, such as a sphere, cube, spherical shell, layer, etc. ... -
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The TErminology for the Description of DYnamics (TEDDY) project aims to provide an ontology for dynamical behaviours, observable dynamical phenomena, and control elements of bio-models and biological systems in Systems Biology and Synthetic Biology.
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PIN
Provenance in NetLogo
This tool can trace, capture, query and visualize the dependency provenance in NetLogo. It consists of four main components: a source code analyzer used to automatically add probes to the model's source code, a NetLogo extension for capturing the provenance traces generated from probes, a non-preprocessing (NP) provenance slicing technique for computing provenance slices using provenance traces, and a visualization component for visualizing the provenance slices. It is compatible with... -
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jSim for Gromacs is a Graphical User Interface for the Molecular Dynamics Package Gromacs. It has a project style interface to organize your md simulations. It is also possible to start md simulations on remote computers with ssh.
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This project will produce a formal, open source System Dynamics information model specification document to rigorously define the set of model objects, their relationships, their attributes, and the operations performed during modeling and simulation.
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Little b is a Lisp-based language which allows scientists to build shareable, reusable mathematical models of complex systems based on shared parts. The initial focus is molecular and multicellular networks. Project web page: http://www.littleb.org
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The Molecular Modeling Templates, MMT is a C++ class library for molecular simulation applications. MMT serves as a code basis that can be easily extended and modified to perform Monte Carlo and molecular dynamics simulations.
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