#

mdtraj

Here are 10 public repositories matching this topic...

mdtraj / mdtraj

An open library for the analysis of molecular dynamics trajectories

python pdb molecular-dynamics dihedral-angles mdtraj rmsd pdb-files molecular-dynamics-trajectories

Updated Oct 16, 2024
Python

Marcello-Sega / pytim

a python package for the interfacial analysis of molecular simulations

python molecular-dynamics openmm scientific-computing data-analysis lammps charmm simulations molecular-simulations namd gromacs interfaces mdanalysis mdtraj willard-chandler interfacial-atoms sasa

Updated Oct 30, 2024
Python

choderalab / fahmunge

Tools for Munging Folding@Home datasets

python pipeline mdtraj foldingathome fah

Updated Sep 20, 2021
Python

paulshamrat / ColabMDA

User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide

python cheminformatics protein-structure gromacs mdanalysis mdtraj colab-tutorial

Updated Sep 15, 2024
Jupyter Notebook

ravenswing / mdsaps

Molecular Dynamics - Simulation Analysis and Preparation Suite

python science molecular-dynamics python3 gromacs amber biophysics mdanalysis mdtraj metadynamics plumed2

Updated Sep 4, 2024
Python

ShuklaGroup / optimalProbes

https://github.com/ShuklaGroup/optimalProbes/wiki

genetic-algorithm msmbuilder deer mdtraj optimalprobes optimal-probes

Updated Jun 22, 2018
Jupyter Notebook

matsunagalab / tutorial_analyzingMDdata

Google colab notebooks for typical MD trajectory analysis routines with Python

tutorial scikit-learn molecular-dynamics mdtraj

Updated Sep 27, 2024
Jupyter Notebook

ravenswing / phd_tools

Auxiliary tools and scripts initially made for my PhD projects.

python bash science hpc jupyter-notebook molecular-dynamics slurm biophysics mdanalysis mdtraj metadynamics plumed2

Updated Oct 9, 2024
Jupyter Notebook

gilga001 / HPCandBigDataPipeline

A published paper in PEARC18: Combining HPC and Big Data Infrastructures in Large-Scale Post-Processing of SimulaBon Data: A Case Study

python simulation hpc bigdata mdtraj postprocessing apachespark

Updated Jul 23, 2018
Python

i-l-sokolov / RosettaFoldNA_output_analysis

Analysis of RoseTTAFold2NA structure predictions to understand whether it can be used to determine the spacing and/or orientation preferences of transcription factors

python protein-structure mdtraj rosettafold dna-structure

Updated Jun 30, 2024
Python

Improve this page

Add a description, image, and links to the mdtraj topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the mdtraj topic, visit your repo's landing page and select "manage topics."