mdanalysis
There are 4 repositories under mdanalysis topic.
MDAnalysis / mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Language:Python 1239chemosim-lab / ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Language:Python 329AngelRuizMoreno / Jupyter_Dock
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Language:Jupyter Notebook 246usuaero / MachUpX
Fast and accurate aerodynamic modeling using general numerical lifting-line theory.
Language:Python 86Marcello-Sega / pytim
a python package for the interfacial analysis of molecular simulations
Language:Python 76chenggroup / ai2-kit
A toolkit featured artificial intelligence Ă— ab initio for computational chemistry research.
Language:Python 46- Language:Jupyter Notebook 31
datreant / MDSynthesis
a logistics and persistence engine for the analysis of molecular dynamics trajectories
Language:Python 30- Language:Python 30
MDAnalysis tool to calculate membrane curvature.
Language:Python 28Becksteinlab / propkatraj
pKa estimates for proteins using an ensemble approach
Language:Python 24bio-phys / pydiffusion
Analyse Rotational Diffusion Tensor from MD Simulations
Language:Jupyter Notebook 17Command line interface for MDAnalysis
Language:Python 17Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
Language:Python 13sbrodehl / MD-AlanineDipeptide
Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis
Language:Python 13Access to data for workshops and extended tests of MDAnalysis.
Language:Python 12wesbarnett / libxdrfile
Fork of library used in reading xtc files from GROMACS simulations
Language:C 12calpolyccg / MDSAPT
SAPT energy calculator built using MDAnalysis and Psi4
Language:Python 11- Language:Python 11
- mdtoolsLanguage:Python 10
bbye98 / mdhelper
A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.
Language:Python 8Analysis of molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments.
Language:Python 7Benchmarking MDAnalysis with dask.
Language:Python 5An MDAKit implementing a Python interface for the HOLE program.
Language:Python 5Notebooks for interactive use on https://mybinder.org/
Language:Jupyter Notebook 4paulshamrat / ColabMDA
User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide
Language:Jupyter Notebook 4Benchmarking MDAnalysis with Dask (and MPI). Supplementary Information for SciPy 2017 paper.
Language:Python 3zarrtraj MDAKit for @MDAnalysis
Language:Jupyter Notebook 3- Language:Python 3
RayLabIIITD / pyLFDA
pyLFDA is a tool which allows analysis of pairwise lipid force distribution along with other functions such as curvature and diffusion.
Language:Jupyter Notebook 3aakognole / drude_prepper_analysis
Analysis scripts for the CHARMM GUI Drude Prepper Paper
Language:Rich Text Format 2- Language:Shell 2
MDAKits whitepaper (LaTeX sources).
Language:TeX 2Moutoussamy / HelixAngle
Python module: Calculation of helices angle during MD
Language:Python 2ravenswing / mdsaps
Molecular Dynamics - Simulation Analysis and Preparation Suite
Language:Python 2urastogi885 / classify-it
Face recognition using various classifiers
Language:MATLAB 2
