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MDAnalysis is a Python library to analyze molecular dynamics simulations.
Created
2015-04-04
7,177 commits to develop branch, last one 6 days ago
NWChem: Open Source High-Performance Computational Chemistry
Created
2017-11-19
31,306 commits to master branch, last one 6 days ago
Accurate Neural Network Potential on PyTorch
Created
2018-04-02
434 commits to master branch, last one about a year ago
Molecular simulation in Julia
Created
2018-05-15
2,023 commits to master branch, last one 3 days ago
Tensorflow + Molecules = TensorMol
Created
2016-10-28
1,724 commits to master branch, last one 7 years ago
MoleculeKit: Your favorite molecule manipulation kit
Created
2019-03-28
1,134 commits to main branch, last one 14 days ago
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Created
2014-09-29
2,035 commits to westpa2 branch, last one about a month ago
Universal extensible molecular simulation engine
Created
2015-05-25
1,007 commits to master branch, last one about a year ago
A hierarchical, component based molecule builder
Created
2013-10-23
2,855 commits to main branch, last one 9 days ago
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
json-schema
data-parsing
file-formats
input-output
file-converter
file-conversion
quantum-chemistry
molecular-dynamics
file-format-library
molecular-mechanics
molecular-simulation
computational-biology
computational-physics
file-format-converter
theoretical-chemistry
computational-chemistry
quantum-chemistry-packages
quantum-chemistry-programs
molecular-dynamics-simulation
molecular-electronic-structure
Created
2017-08-13
1,575 commits to main branch, last one about a month ago
A package for atom-typing as well as applying and disseminating forcefields
Created
2015-04-16
964 commits to main branch, last one 2 days ago
An interoperable Python framework for biomolecular simulation.
Created
2023-01-26
4,631 commits to devel branch, last one 2 months ago
Monte Carlo and Molecular Dynamics Simulation Package
Created
2017-02-25
1,194 commits to master branch, last one 9 months ago
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Created
2020-05-15
3,609 commits to main branch, last one 3 days ago
Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
Created
2024-01-18
11 commits to main branch, last one about a year ago
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
Created
2013-01-15
3,702 commits to master branch, last one about a month ago
Physical validation of molecular simulations
Created
2017-05-08
459 commits to main branch, last one 9 months ago
Neural relational inference for molecular dynamics simulations
Created
2021-01-30
28 commits to main branch, last one 2 years ago
Real time molecular dynamics in the browser using LAMMPS
Created
2021-04-25
268 commits to main branch, last one about a month ago
Sire Molecular Simulations Framework
Created
2023-01-06
4,545 commits to devel branch, last one 2 months ago
This repository has no description...
Created
2024-03-05
185 commits to main branch, last one about a month ago
The architector python package - for 3D metal complex design. C22085
Created
2022-11-30
127 commits to main branch, last one about a year ago
Virtual chemistry simultaion. Particle automata. Visualization of the behavior of particles in 2D and 3D space. Artifical life research.
Created
2023-04-20
1,039 commits to master branch, last one 5 days ago