Projects in Awesome Lists tagged with free-energy
A curated list of projects in awesome lists tagged with free-energy .
https://github.com/plumed/plumed2
Development version of plumed 2
c-plus-plus enhanced-sampling free-energy molecular-dynamics plugin plumed plumed2 trajectory-analysis
Last synced: 14 May 2025
https://github.com/Colvars/colvars
Collective variables library for molecular simulation and analysis programs
collective-variables enhanced-sampling free-energy gromacs lammps molecular-dynamics namd simulation tinkerhp vmd
Last synced: 10 May 2025
https://github.com/openfreeenergy/openfe
The Open Free Energy toolkit
biophysics computational-chemistry free-energy free-energy-calculations molecular-dynamics
Last synced: 17 Dec 2024
https://github.com/tomekkorbak/active-inference
A toy model of Friston's active inference in Tensorflow
cognitive-science deep-learning free-energy tensorflow variational-inference
Last synced: 30 Apr 2025
https://github.com/markovmodel/molpx
IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook
free-energy ipython-notebook jupyter-notebook molecular-dynamics tica visualization widget
Last synced: 13 Feb 2025
https://github.com/becksteinlab/mdpow
Calculation of water/solvent partition coefficients with Gromacs.
free-energy gromacs gromacswrapper molecular-dynamics python science
Last synced: 09 Apr 2025
https://github.com/deepmodeling/dpti
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
atomistic-simulations free-energy molecular-dynamics thermodynamic-integration workflow
Last synced: 01 Feb 2025
https://github.com/simonboothroyd/absolv
Absolute solvation free energy calculations with OpenFF and OpenMM
alchemical free-energy hydration non-equilibrium openff openmm solvation
Last synced: 14 Mar 2025
