MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories
☆26Dec 7, 2019Updated 6 years ago
Alternatives and similar repositories for mdtoolbox
Users that are interested in mdtoolbox are comparing it to the libraries listed below
Sorting:
- BioEn - Bayesian Inference Of ENsembles☆21Feb 6, 2024Updated 2 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 4 years ago
- ☆15Jun 29, 2015Updated 10 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Jan 24, 2017Updated 9 years ago
- Mirror of pDynamo computational chemistry software, which does not currently use a public version control repository☆10Feb 23, 2017Updated 9 years ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- The pytram package is deprecated and no longer supported. We recommend to switch to PyEMMA☆10May 25, 2016Updated 9 years ago
- Normal Mode Analysis for Macromolecules☆18Apr 1, 2017Updated 8 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- C++11/Python3 library to read/write High Speed AFM data file☆14Apr 14, 2023Updated 2 years ago
- A tool for performing post-processing of lammps log files☆12Jul 28, 2021Updated 4 years ago
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 3 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆23Nov 27, 2025Updated 3 months ago
- Julia utilities for reading in and analyzing Gromacs simulation results☆17Oct 3, 2020Updated 5 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39May 28, 2015Updated 10 years ago
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Jun 30, 2015Updated 10 years ago
- Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for moderni…☆18Sep 10, 2017Updated 8 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15May 24, 2018Updated 7 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- Utilities for interacting with PubChem☆18Feb 11, 2015Updated 11 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- Analysis of contacts in molecular dynamics trajectories☆45Nov 4, 2019Updated 6 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Oct 31, 2019Updated 6 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 7 years ago
- Bayesian hidden Markov models toolkit☆47Aug 25, 2020Updated 5 years ago
- Symbiotic computational chemistry; Public repository.☆20Jan 12, 2018Updated 8 years ago
- Deep learning protein-protein binding sites prediction☆22Feb 2, 2023Updated 3 years ago
- Julia toolbox for molecular simulations☆23Jan 18, 2017Updated 9 years ago
- Conversion tool for molecular simulations☆224Jan 22, 2026Updated last month
- A mirror of official bio3d development site at Bitbucket: https://bitbucket.org/Grantlab/bio3d. See also bio3d website: http://thegrantl…☆27Apr 30, 2023Updated 2 years ago
- Modeling with limited data☆60Dec 15, 2025Updated 2 months ago
- This is a short tutorial showing how to use both VMD and MDAnalysis to analyse a molecular dynamics simulation of a membrane protein.☆28Oct 1, 2020Updated 5 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- A collection of Python modules equivalent to R ReQTL Toolkit aims to identify the association between expressed SNVs with their gene expr…☆10Jan 20, 2022Updated 4 years ago