Search Results for "md"
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Showing 26 open source projects for "md"
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DL_POLY
General purpose classical molecular dynamics (MD) simulation software
...DL_POLY provides a mature simulation environment for studying atomic and molecular systems under classical force-field descriptions. Its main value is offering a long-running, research-grade MD package with a strong focus on parallel execution and general scientific use. -
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LAMMPS
Public development project of the LAMMPS MD software package
LAMMPS is a large-scale classical molecular dynamics simulator for modeling atoms, molecules, coarse-grained particles, and other particle-based systems. It is designed for high-performance computing and can run efficiently on desktops, clusters, and supercomputers. The software is widely used in materials science, chemistry, physics, nanotechnology, soft matter, and computational engineering. It supports many interaction models, including pair potentials, many-body potentials, reactive... -
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FairChem
FAIR Chemistry's library of machine learning methods for chemistry
FAIRChem is a unified library for machine learning in chemistry and materials, consolidating data, pretrained models, demos, and application code into a single, versioned toolkit. 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,... -
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atomes
Analysis, visualization, edition of 3D atomistic models
...atomes is a toolbox developed to analyze, to visualize and to create/edit 3D atomic scale 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, research engineer for the CNRS Dr. Sébastien Le Roux works at the Institut de Physique et Chimie des Matériaux de Strasbourg. -
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GromacsProSuite
Graphical User Interface for Gromacs
...Beyond simulation execution, it includes advanced trajectory processing and analysis tools such as RMSD, RMSF, SASA, clustering, PCA, hydrogen-bond analysis, Ramachandran plots, and FEL mapping. With integrated visualization and plotting utilities, it offers a unified platform for researchers, educators, and students to perform complete MD workflows efficiently and reproducibly. Our Goal is to bring MD simulations to every biologist's toolkit. -
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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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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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SDF Merger
Desktop application for merging multiple SDF files into a single SDF
...Real-time Progress Tracking: Visual progress bar and status updates during merging Technical Specifications: 1. Language: Python 3 2. GUI Framework: Tkinter 3. Chemistry Library: RDKit for chemical data processing 4. File Formats: Input/Output in SDF format Citation Md. Ismiel Hossen, A. (2026). SDF Merger: A Desktop and Web Tool for Merging Chemical Structure Data Files (v1.1). Zenodo. https://doi.org/10.5281/zenodo.18291398 -
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OpenClinic GA
Open Source Integrated Hospital Information Management System
OpenClinic GA is an open source integrated hospital information management system covering management of administrative, financial, clinical, lab, x-ray, pharmacy, meals distribution and other data. Extensive statistical and reporting capabilities. OpenClinic GA and OpenClinic GMAO are owned by Frank Verbeke, MD, PhD at Post-Factum BV (https://www.post-factum.be) -
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CAMPARI
Software for molecular simulations and trajectory analysis
We are proud to introduce version 5 of CAMPARI. We have added a number of new features, most notably a Python interface for interpreting user-supplied code (with the help of ForPy), a novel trajectory storage standard (with the help of libpqxx/PostgreSQL), and a module for performing transition path theory. 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... -
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Gait Measurement EMG Step Trigger
Script to control step-triggered optogenetic pulse delivery.
Script for Spike2 software to control stimulus delivery using input from an external signal. This script was developed and used in the laboratory of Veronique VanderHorst, MD PhD at Beth Israel Deaconess/Harvard Medical School. Specifically, this script was used to trigger pulses of light that were delivered to animals receiving optogenetic stimulation; the trigger was designed to detect the initiating of stepping by electromyographic activity that was recorded from the tibialis anterior. This script also activates a physical stopwatch at the initiation of data collection for purpose of synchronizing with video. -
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Gait Analysis Graphical User Interface
Extracts gait parameters from 120 fps video of mouse walking
This project enables behavioral scoring of mouse gait using MATLAB. This was developed and used in the laboratory of Veronique VanderHorst, MD PhD at Beth Israel Deaconess/Harvard Medical School. First, a GUI displays videos of mice walking on a custom apparatus and enables the user to manually detect paw position. This data is saved. Additional functions take this spatiotemporal information and extract commonly used gait parameters, which are then exported to a MATLAB structure to be used for scientific analysis. -
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Molecular Dynamics Studio
Molecular Dynamics Cell Construction
...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. Modifications to PACKMOL allow the atom type data to be passed through to the MSI2LMP software. MSI2LMP creates a LAMMPS input file based on class I or class II force fields. MSI2LMP was modified to use numerically coded force field data generated by NanoEngineer-1. The MMP file format was extended and integrated into all three software applications. ... -
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OpenGrowth
OpenGrowth is a program which constructs de novo ligands for proteins.
...OpenGrowthGUI, FOG2.0, and the 3Mer-Screen stand-alone can be found in OpenGrowth_1.0.zip. To prepare new fragments you need BuildingFragments_1.0.1.zip and the scripts for MD simulations are in MD-Scripts_1.0.1.zip. SMoG2016.tar.gz allows to compute a score with the newly developed function (J. Chem. Inf. Mod., http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00610). For any questions, please send emails exclusively at opengrowth-discuss@lists.sourceforge.net. -
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GEDI (Groundtruthing Environment for Document Images) is a highly configurable document image annotation tool. Its basic structure involves two types of files, an Image file, and a corresponding .XML file in GEDI format. LAMP Univ of MD, College Park, MD
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MD PnP | OpenICE
Open Source Integrated Clinical Environment
As of 2015-06-23, this project may now be found at http://www.github.com/mdpnp/mdpnp. A prototype reference implementation of the standard for the Integrated Clinical Environment (ASTM F2761-2009) -
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Jungle Math
A mathematical skill testing game specially for the kids.
...If you lose three life then game is ended. Licence for use: Freeware. You can distribute this program freely. Implementing the idea in different platform/language will strictly prohibited. Developer: Md. Musabbir Al Mamun Contact: musabbir.mamun@gmail.com http://www.facebook.com/musabbir.mamun cell no.+8801726315133 ID: CE-10021, Dept.of CSE, MBSTU. Bangladesh. -
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grcarma
A Tk frontend to MD trajectories analysis program carma
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HELP TARZAN
A mathematical skill testing game specially for the kids.
...Homepage: https://sourceforge.net/p/helptarzan Version: 1.0.0 Release date: September 26, 2013 Download info: For play HELP TARZAN you can download any one of them. 'HELP TARZAN 1.0.0 Windows Portable.zip' is Portable(No need to install). 'HELP TARZAN 1.0.0.msi'(You have to install it) Developer: Md. Musabbir Al Mamun Contact: musabbir.mamun@gmail.com http://www.facebook.com/musabbir.mamun cell no. +8801913088885 or +8801726315133 ID: CE-10021, Dept.of CSE, MBSTU. Banglades -
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NIOSH_BViewer
NIOSH Digital Radiograph Viewer for B Readers
...Installable standard reference images must be licensed by the individual B Reader from the International Labor Organization. NIOSH Contact: David N. Weissman, MD, Director Division of Respiratory Disease Studies National Institute for Occupational Safety and Health Morgantown, WV The BViewer software was designed and implemented by Thomas L. Atwood, Ph.D. Southeast X-Ray, Inc. (479)667-4000 -
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Use SASSIE to generate and manipulate large numbers of molecular structures and then calculate the SAXS, SANS, and neutron reflectivity profiles from atomistic structures. Use for intrinsically disordered proteins. We need alpha-testers and developers.
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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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Mdxvu is a C code program for Linux, Un*x and Win32/Cygwin. It analyses molecular structures and molecular dynamics (MD) trajectories from the AMBER, GROMACS, TINKER and DISCOVER (TM) programs. Simple graphics are provided by using the X11/XLIB library.
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NOC is a open source development toolkit and a powerful molecular explorer for protein structure visualizing,analysis,crystallographic mapping, modeling, and refinement, Gromacs/Amber MD trajectories displaying,movie making...
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Soft for ab initio and MD simulating of water system. Contains program for ICE: construct ice, specific monte-carlo simulation, proton rearrangement calculations; for PDB-water: calculate rotation energy profile, for Effective Fragment simulations.
