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The Top 23 Molecular Dynamics Simulation Open Source Projects

Open source projects categorized as Molecular Dynamics Simulation
Categories > Molecular Dynamics Simulation
Mdanalysis ⭐ 1,154
MDAnalysis is a Python library to analyze molecular dynamics simulations.
dependent packages 111total releases 48most recent commit 4 months agopypi MDAnalysis} Downloads
Cuda Programming ⭐ 955
Sample codes for my CUDA programming book
most recent commit 10 months ago
Gpumd ⭐ 273
Graphics Processing Units Molecular Dynamics
most recent commit 4 months ago
Examples ⭐ 265
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.
most recent commit 4 months ago
Pymbar ⭐ 196
Python implementation of the multistate Bennett acceptance ratio (MBAR)
dependent packages 10total releases 13most recent commit 9 months agopypi pymbar} Downloads
Yank ⭐ 150
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
dependent packages 1total releases 1most recent commit a year ago
Drug Computing ⭐ 131
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
most recent commit 4 months ago
Senpai ⭐ 124
Molecular dynamics simulation software
most recent commit a year ago
Molecular Dynamics Simulation ⭐ 122
Sample codes for my book on molecular dynamics simulation
most recent commit 6 months ago
Nbodysimulator.jl ⭐ 122
A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics
most recent commit 5 months ago
Iodata ⭐ 108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
dependent packages 1total releases 2most recent commit 6 months agopypi qc-iodata} Downloads
Radonpy ⭐ 98
RadonPy is a Python library to automate physical property calculations for polymer informatics.
total releases 3most recent commit 5 months ago
Celllistmap.jl ⭐ 76
Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.
most recent commit 6 months ago
Mcmd ⭐ 74
Monte Carlo and Molecular Dynamics Simulation Package
most recent commit 5 months ago
Lammpstutorials.github.io ⭐ 65
LAMMPS tutorials for both beginners and advanced users
most recent commit 4 months ago
Solarsystem ⭐ 49
A solar system simulator with Verlet, using OpenGL for displaying.
most recent commit a year ago
Ensembler ⭐ 44
Automated omics-scale protein modeling and simulation setup.
most recent commit 3 years ago
Pyrod ⭐ 41
PyRod - Tracing water molecules in molecular dynamics simulations
most recent commit 3 years ago
Minimd ⭐ 34
MiniMD Molecular Dynamics Mini-App
most recent commit 2 years ago
Seams Core ⭐ 29
The d-SEAMS C++ core engine
most recent commit 9 months ago
Mdsynthesis ⭐ 29
a logistics and persistence engine for the analysis of molecular dynamics trajectories
most recent commit 4 years ago
Membrane Curvature ⭐ 26
MDAnalysis tool to calculate membrane curvature.
most recent commit 5 months ago
Covid ⭐ 25
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
most recent commit a year ago
The 5 Most Depended On Molecular Dynamics Simulation Open Source Projects
Mdanalysis ⭐ 1,154
MDAnalysis is a Python library to analyze molecular dynamics simulations.
dependent packages 111total releases 48latest release December 02, 2023most recent commit 4 months agopypi MDAnalysis} Downloads
Pymbar ⭐ 196
Python implementation of the multistate Bennett acceptance ratio (MBAR)
dependent packages 10total releases 13latest release August 11, 2023most recent commit 9 months agopypi pymbar} Downloads
Iodata ⭐ 108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
dependent packages 1total releases 2latest release July 06, 2021most recent commit 6 months agopypi qc-iodata} Downloads
Emc Pypi ⭐ 6
Python interface for Enhanced Monte Carlo (EMC)
dependent packages 1total releases 8latest release July 27, 2023most recent commit 8 months agopypi emc-pypi} Downloads
Yank ⭐ 150
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
dependent packages 1total releases 1latest release January 26, 2021most recent commit a year ago
The 10 Latest Releases In Molecular Dynamics Simulation Open Source Projects
Mdanalysis ⭐ 1,154
MDAnalysis is a Python library to analyze molecular dynamics simulations.
dependent packages 111total releases 48latest release December 02, 2023most recent commit 4 months agopypi MDAnalysis} Downloads
Pymbar ⭐ 196
Python implementation of the multistate Bennett acceptance ratio (MBAR)
dependent packages 10total releases 13latest release August 11, 2023most recent commit 9 months agopypi pymbar} Downloads
Emc Pypi ⭐ 6
Python interface for Enhanced Monte Carlo (EMC)
dependent packages 1total releases 8latest release July 27, 2023most recent commit 8 months agopypi emc-pypi} Downloads
Radonpy ⭐ 98
RadonPy is a Python library to automate physical property calculations for polymer informatics.
total releases 3latest release July 21, 2023most recent commit 5 months ago
Pytng ⭐ 13
Python bindings for TNG file format
total releases 5latest release August 19, 2022most recent commit 6 months ago
Mdacli ⭐ 13
Command line interface for MDAnalysis
total releases 18latest release April 12, 2022most recent commit 8 months ago
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