MDAnalysis / mdanalysisLinks
MDAnalysis is a Python library to analyze molecular dynamics simulations.
☆1,428Updated 2 weeks ago
Alternatives and similar repositories for mdanalysis
Users that are interested in mdanalysis are comparing it to the libraries listed below
Sorting:
- An open library for the analysis of molecular dynamics trajectories☆649Updated this week
- Parameter/topology editor and molecular simulator☆427Updated last week
- Jupyter widget to interactively view molecular structures and trajectories☆873Updated 3 weeks ago
- Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/…☆781Updated this week
- Parsers and algorithms for computational chemistry logfiles☆366Updated this week
- Development version of plumed 2☆433Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆644Updated 5 months ago
- Semiempirical Extended Tight-Binding Program Package☆667Updated 2 weeks ago
- Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modelin…☆535Updated this week
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,183Updated 3 months ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆290Updated 3 months ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,625Updated last week
- Quantum chemistry and solid state physics software package☆955Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆344Updated this week
- NWChem: Open Source High-Performance Computational Chemistry☆549Updated 3 weeks ago
- Packmol - Initial configurations for molecular dynamics simulations☆277Updated last week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,061Updated this week
- A Python Package for Protein Dynamics Analysis☆478Updated last month
- DFTB+ general package for performing fast atomistic simulations☆370Updated last week
- AutoDock Vina☆747Updated 2 weeks ago
- Combining Psi4 and Numpy for education and development.☆369Updated last year
- Collective variables library for molecular simulation and analysis programs☆227Updated this week
- Python wrapper for the PubChem PUG REST API.☆437Updated last month
- Python interface of cpptraj☆180Updated 5 months ago
- PDBFixer fixes problems in PDB files☆548Updated 3 months ago
- AutoDock for GPUs and other accelerators☆482Updated 4 months ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆427Updated last month
- macromolecular crystallography library and utilities☆270Updated this week
- Molecular dynamics and Monte Carlo soft matter simulation on GPUs.☆378Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆307Updated this week