Search Results for "molecular dynamics simulation"
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Showing 74 open source projects for "molecular dynamics simulation"
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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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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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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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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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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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VectorizedMultiAgentSimulator (VMAS)
VMAS is a vectorized differentiable simulator
VectorizedMultiAgentSimulator is a high-performance, vectorized simulator for multi-agent systems, focusing on large-scale agent interactions in shared environments. It is designed for research in multi-agent reinforcement learning, robotics, and autonomous systems where thousands of agents need to be simulated efficiently. -
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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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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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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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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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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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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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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 -... -
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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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MuJoCo-py
mujoco-py allows using MuJoCo from Python 3
mujoco-py is a Python wrapper for MuJoCo, a high-performance physics engine widely used in robotics, reinforcement learning, and AI research. It allows developers and researchers to run detailed rigid body simulations with contacts directly from Python, making MuJoCo easier to integrate into machine learning workflows. The library is compatible with MuJoCo version 2.1 and supports Linux and macOS, while Windows support has been deprecated. It provides utilities for loading models, running... -
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VolFEM3D
VolFem is an open software package for CFD.
VolFem is an open software package for fluid dynamics simulation based on a semi-implicit hybrid finite volume/finite element method. -
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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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APBS
Biomolecular electrostatics software
This software has moved to http://www.poissonboltzmann.org/. -
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DESC Pro
Discrete event simulation for solar cell production
The aim of the DESC Pro program is to try to capture the dynamics of modern solar cell production lines using discrete event simulation techniques. All process and transportation events within the whole line can in principle be included in the simulations, which gives the advantage that dynamic aspects such as planned maintenance and random micro-stops can easily be taken into account. -
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Molecular Dynamics Studio
Molecular Dynamics Cell Construction
This is a collection of software modifications created to integrate NanoEngineer-1, PACKMOL and MSI2LMP for the purpose of easily creating molecular dynamics cells. NanoEngineer-1 is a molecular CAD software written by Nanorex and provides the user an easy way to create molecules, while the software modifications allow the user to type atoms using multiple force fields. PACKMOL can generate a random collection of molecules using the molecule templates from NanoEngineer-1 thus providing the initial MD cell. ... -
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C++QED
A framework for simulating open quantum dynamics
C++QED is an application-programming framework for simulating open quantum dynamics in general. It has demonstrated the ability to simulate full Master equation of up to several thousand, and quantum trajectories of up to several hundred thousand dimensions. The basic idea is to allow users to build arbitrarily complex interacting quantum systems out of free subsystems and interactions (elements), and simulate their time evolution with a number of available time-evolution... -
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powerfactory-fmu
The FMI++ PowerFactory FMU Export Utility
...Currently, two types of simulations are supported: In quasi-static steady-state simulations a power system’s evolution with respect to time is captured by a series of load flow snapshots. RMS simulations allow to calculate the time-dependent dynamics of electromechanical models, including control devices (new in version v0.6).
