Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "free-energy" keyword
openfe 0.2.1
The Open Free Energy (OpenFE) project is dedicated to the maintenance and development of open sou...5 versions - Latest release: about 2 years ago - 1 dependent repositories - 62 stars on GitHub
plumed 2.8.1
PLUMED is an open source library for free energy calculations in molecular systems which works to...13 versions - Latest release: over 1 year ago - 3 dependent packages - 2 dependent repositories - 275 stars on GitHub
yank 0.25.2
YANK is a testbed for experimenting with algorithms for the efficient computation of small molecu...1 version - Latest release: over 3 years ago - 2 dependent packages - 1 dependent repositories - 149 stars on GitHub
alchemlyb 1.0.0
the simple alchemistry library3 versions - Latest release: over 1 year ago - 1 dependent repositories - 134 stars on GitHub
calphy 1.2.4
A Python library and command line interface for automated free energy calculations12 versions - Latest release: over 1 year ago - 2 dependent repositories - 28 stars on GitHub
absolv-base 0.0.1
A framework that aims to offer a simple API for computing the change in free energy when transfer...1 version - Latest release: about 2 years ago - 7 stars on GitHub
py-plumed 2.8.1
PLUMED is an open source library for free energy calculations in molecular systems which works to...12 versions - Latest release: over 1 year ago - 1 dependent repositories - 276 stars on GitHub
absolv 0.0.1
A framework that aims to offer a simple API for computing the change in free energy when transfer...1 version - Latest release: over 2 years ago - 7 stars on GitHub
molpx 0.1.7
IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook3 versions - Latest release: over 1 year ago - 37 stars on GitHub
Related Keywords
molecular-dynamics
7
openmm
3
alchemical
3
python
2
solvation
2
transfer
2
openff
2
non-equilibrium
2
hydration
2
trajectory-analysis
2
plumed2
2
plumed
2
plugin
2
enhanced-sampling
2
c-plus-plus
2
free-energy-calculations
2
alchemical-free-energy
2
thermodynamic-calculations
1
ipython-notebook
1
jupyter-notebook
1
tica
1
visualization
1
widget
1
lammps
1
interatomic-potentials
1
science
1
library
1
mskcc
1
molecular-dynamics-simulation
1
free-energy-perturbation
1
drug-discovery
1
alchemical-free-energy-calculations
1
computational-chemistry
1
biophysics
1