GitHub topics: mdtraj
mdtraj/mdtraj
An open library for the analysis of molecular dynamics trajectories
Language: Python - Size: 34.9 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 659 - Forks: 292
paulshamrat/ColabMDA
User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide
Language: Jupyter Notebook - Size: 113 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 14 - Forks: 4
Marcello-Sega/pytim
a python package for the interfacial analysis of molecular simulations
Language: Python - Size: 207 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 90 - Forks: 37
ravenswing/phd_tools
Auxiliary tools and scripts initially made for my PhD projects.
Language: Jupyter Notebook - Size: 167 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 2 - Forks: 0
i-l-sokolov/RosettaFoldNA_output_analysis
Analysis of RoseTTAFold2NA and AlphaFold 3 structure predictions to understand whether it can be used to determine the spacing and/or orientation preferences of transcription factors
Language: Python - Size: 8.38 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0
ravenswing/mdsaps
Molecular Dynamics - Simulation Analysis and Preparation Suite
Language: Python - Size: 1020 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 2 - Forks: 0
matsunagalab/tutorial_analyzingMDdata
Google colab notebooks for typical MD trajectory analysis routines with Python
Language: Jupyter Notebook - Size: 2.88 MB - Last synced at: 5 months ago - Pushed at: 10 months ago - Stars: 1 - Forks: 0
gilga001/HPCandBigDataPipeline
A published paper in PEARC18: Combining HPC and Big Data Infrastructures in Large-Scale Post-Processing of SimulaBon Data: A Case Study
Language: Python - Size: 33.2 KB - Last synced at: over 1 year ago - Pushed at: about 7 years ago - Stars: 0 - Forks: 0
choderalab/fahmunge
Tools for Munging Folding@Home datasets
Language: Python - Size: 168 KB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 4 - Forks: 6
ShuklaGroup/optimalProbes
https://github.com/ShuklaGroup/optimalProbes/wiki
Language: Jupyter Notebook - Size: 37.1 KB - Last synced at: almost 2 years ago - Pushed at: about 7 years ago - Stars: 1 - Forks: 0
