Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "molecular-simulation" keyword
mdanalysistests 2.3.0
MDAnalysis is a Python library to analyze molecular dynamics simulations.16 versions - Latest release: over 1 year ago - 1 dependent repositories - 985 stars on GitHub
Top 7.4% on conda-forge.org
14 versions - Latest release: over 1 year ago - 15 dependent packages - 32 dependent repositories - 1,082 stars on GitHub
mdanalysis 2.3.0
MDAnalysis is a Python library to analyze trajectories from molecular dynamics (MD) simulations. ...14 versions - Latest release: over 1 year ago - 15 dependent packages - 32 dependent repositories - 1,082 stars on GitHub
faunus 2.6.1
Faunus is a tool for molecular simulations using Metropolis-Hastings Monte Carlo techniques. It i...6 versions - Latest release: about 2 years ago - 2 dependent repositories - 58 stars on GitHub
westpa 2022.03
WESTPA is a package for constructing and running stochastic simulations using the "weighted ensem...8 versions - Latest release: over 1 year ago - 4 dependent repositories - 157 stars on GitHub
foyer 0.11.3
Foyer is an open-source Python tool that enables users to define and apply force field atom-typin...13 versions - Latest release: over 1 year ago - 4 dependent packages - 18 dependent repositories - 84 stars on GitHub
mbuild 0.15.1
With just a few lines of mBuild code, you can assemble reusable components into complex molecular...18 versions - Latest release: over 1 year ago - 3 dependent packages - 19 dependent repositories - 126 stars on GitHub
nwchem 7.0.2
NWChem is actively developed by a consortium of developers and maintained by the Environmental Mo...1 version - Latest release: over 1 year ago - 1 dependent package - 375 stars on GitHub
chimes-calculator 1.0.2
The Chebyshev Interaction Model for Efficient Simulation (ChIMES) is a machine-learned interatomi...2 versions - Latest release: about 2 years ago - 1 dependent package - 12 stars on GitHub
physical_validation 1.0.4
physical_validation is a package aimed at testing results obtained by molecular dynamics simulati...4 versions - Latest release: over 2 years ago - 39 stars on GitHub
cassandra 1.3.0
Cassandra is an atomistic Monte Carlo software package developed by the Maginn Group at the Unive...7 versions - Latest release: almost 2 years ago - 1 dependent package - 2 dependent repositories - 28 stars on GitHub
torchani 2.2.2
Accurate Neural Network Potential on PyTorch3 versions - Latest release: about 2 years ago - 3 dependent packages - 7 dependent repositories - 372 stars on GitHub
Related Keywords
computational-chemistry
5
molecular-dynamics
5
python
5
quantum-chemistry
2
force-field
2
monte-carlo-simulation
2
chemistry
2
trajectory-analysis
2
science
2
molecular-dynamics-simulation
2
mdanalysis
2
quantum-mechanics
1
neural-network
1
deep-learning
1
atomistic-simulations
1
physical-validation
1
molecular-mechanics
1
machine-learning-force-field
1
chimes
1
parallel-computing
1
nwchem
1
hartree-fock
1
electronic-structure-calculations
1
density-functional-theory
1
molecule-builder
1
mbuild
1
foyer
1
disseminating-forcefields
1
atom-typing
1
physics-simulation
1
metropolis-monte-carlo
1
cpp
1