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The Top 23 Python Simulation Molecular Dynamics Open Source Projects

Open source projects categorized as Python Simulation Molecular Dynamics
Categories > Science > Molecular Dynamics
Categories > Science > Simulation
Mdanalysis ⭐ 1,154
MDAnalysis is a Python library to analyze molecular dynamics simulations.
dependent packages 111total releases 48most recent commit 3 months agopypi MDAnalysis} Downloads
Coronavirus ⭐ 1,108
Folding@home COVID-19 efforts
most recent commit 3 years ago
Awesome Python Chemistry ⭐ 971
A curated list of Python packages related to chemistry
most recent commit 4 months ago
Pyiron ⭐ 316
pyiron - an integrated development environment (IDE) for computational materials science.
total releases 685most recent commit 3 months ago
Hoomd Blue ⭐ 298
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
dependent packages 1total releases 15most recent commit 3 months ago
Openmmtools ⭐ 214
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
dependent packages 4total releases 10most recent commit 5 months ago
Espresso ⭐ 206
The ESPResSo package
most recent commit 3 months ago
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1most recent commit 6 years ago
Lammps Input Files ⭐ 181
LAMMPS inputs and data files
most recent commit 3 months ago
Perses ⭐ 163
Experiments with expanded ensembles to explore chemical space
total releases 9most recent commit 4 months ago
Gromacswrapper ⭐ 154
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2023 supported).
dependent packages 4total releases 15most recent commit 5 months agopypi GromacsWrapper} Downloads
Molecular Design Toolkit ⭐ 131
Notebook-integrated tools for molecular simulation and visualization
most recent commit 6 years ago
Sgdml ⭐ 124
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
most recent commit 8 months ago
Radonpy ⭐ 98
RadonPy is a Python library to automate physical property calculations for polymer informatics.
total releases 3most recent commit 4 months ago
Pytim ⭐ 68
a python package for the interfacial analysis of molecular simulations
dependent packages 1total releases 18most recent commit 4 months agopypi pytim} Downloads
Mdbenchmark ⭐ 67
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
total releases 15most recent commit a year ago
Physical_validation ⭐ 52
Physical validation of molecular simulations
total releases 14most recent commit 4 months ago
Taichimd ⭐ 50
Interactive, GPU-accelerated Molecular Dynamics using the Taichi programming language
most recent commit 2 years ago
Wepy ⭐ 44
Weighted Ensemble simulation framework in Python
total releases 24most recent commit 6 months ago
Pycontact ⭐ 34
Analysis of non-covalent interactions in MD trajectories
total releases 2most recent commit a year ago
Hoomd Examples ⭐ 28
HOOMD-blue example scripts.
most recent commit 3 months ago
Ties_md ⭐ 28
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
total releases 2most recent commit 4 months ago
Hoomd Tf ⭐ 27
A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
most recent commit 3 years ago
The 5 Most Depended On Python Simulation Molecular Dynamics 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 3 months agopypi MDAnalysis} Downloads
Gromacswrapper ⭐ 154
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2023 supported).
dependent packages 4total releases 15latest release September 16, 2023most recent commit 5 months agopypi GromacsWrapper} Downloads
Openmmtools ⭐ 214
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
dependent packages 4total releases 10latest release August 03, 2022most recent commit 5 months ago
Pytim ⭐ 68
a python package for the interfacial analysis of molecular simulations
dependent packages 1total releases 18latest release January 23, 2022most recent commit 4 months agopypi pytim} Downloads
Hoomd Blue ⭐ 298
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
dependent packages 1total releases 15latest release October 25, 2022most recent commit 3 months ago
The 10 Latest Releases In Python Simulation Molecular Dynamics 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 3 months agopypi MDAnalysis} Downloads
Pyiron ⭐ 316
pyiron - an integrated development environment (IDE) for computational materials science.
total releases 685latest release November 18, 2023most recent commit 3 months ago
Gromacswrapper ⭐ 154
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2023 supported).
dependent packages 4total releases 15latest release September 16, 2023most recent commit 5 months agopypi GromacsWrapper} Downloads
Mdciao ⭐ 26
mdciao: Analysis of Molecular Dynamics Simulations Using Residue Neighborhoods
total releases 10latest release August 08, 2023most recent commit 3 months ago
Radonpy ⭐ 98
RadonPy is a Python library to automate physical property calculations for polymer informatics.
total releases 3latest release July 21, 2023most recent commit 4 months ago
Hoomd Blue ⭐ 298
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
dependent packages 1total releases 15latest release October 25, 2022most recent commit 3 months ago
Physical_validation ⭐ 52
Physical validation of molecular simulations
total releases 14latest release October 11, 2022most recent commit 4 months ago
Openmmtools ⭐ 214
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
dependent packages 4total releases 10latest release August 03, 2022most recent commit 5 months ago
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