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The Top 11 Python Molecular Dynamics Free Energy Open Source Projects

Open source projects categorized as Python Molecular Dynamics Free Energy
Categories > Free Energy
Categories > Science > Molecular Dynamics
Alchemlyb ⭐ 161
the simple alchemistry library
total releases 3most recent commit 4 months ago
Yank ⭐ 150
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
dependent packages 1total releases 1most recent commit a year ago
Openfe ⭐ 74
The Open Free Energy toolkit
total releases 4most recent commit 3 months ago
Calphy ⭐ 44
A Python library and command line interface for automated free energy calculations
total releases 25most recent commit 3 months ago
Molpx ⭐ 27
IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook
most recent commit 5 years ago
Mdpow ⭐ 22
Calculation of water/solvent partition coefficients with Gromacs.
total releases 3most recent commit 8 months ago
Ufedmm ⭐ 20
Unified Free Energy Dynamics (UFED) simulations with OpenMM
most recent commit 5 months ago
Pydhamed ⭐ 17
Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
most recent commit 6 years ago
Dpti ⭐ 13
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
most recent commit 4 months ago
Paratemp ⭐ 10
A package for molecular dynamics analysis and parallel tempering in GROMACS
most recent commit 3 years ago
Alchemtest ⭐ 9
the simple alchemistry test set
most recent commit 10 months ago
The 5 Latest Releases In Python Molecular Dynamics Free Energy Open Source Projects
Calphy ⭐ 44
A Python library and command line interface for automated free energy calculations
total releases 25latest release October 13, 2023most recent commit 3 months ago
Alchemlyb ⭐ 161
the simple alchemistry library
total releases 3latest release November 02, 2022most recent commit 4 months ago
Openfe ⭐ 74
The Open Free Energy toolkit
total releases 4latest release May 04, 2022most recent commit 3 months ago
Mdpow ⭐ 22
Calculation of water/solvent partition coefficients with Gromacs.
total releases 3latest release January 03, 2022most recent commit 8 months ago
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
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