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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 4 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆23Nov 27, 2025Updated 7 months ago
- ☆29Dec 1, 2020Updated 5 years ago
- BioEn - Bayesian Inference Of ENsembles☆24Feb 6, 2024Updated 2 years ago
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆23Mar 21, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 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
- A tool for performing post-processing of lammps log files☆12Jul 28, 2021Updated 4 years ago
- Julia utilities for reading in and analyzing Gromacs simulation results☆19Oct 3, 2020Updated 5 years ago
- Mirror of pDynamo computational chemistry software, which does not currently use a public version control repository☆10Feb 23, 2017Updated 9 years ago
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Jun 30, 2015Updated 11 years ago
- C++11/Python3 library to read/write High Speed AFM data file☆14Apr 14, 2023Updated 3 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- scripts for analyzing molecular dynamics trajectories using VMD☆40May 28, 2015Updated 11 years ago
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Jan 24, 2017Updated 9 years ago
- Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD☆36Jan 26, 2023Updated 3 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- The pytram package is deprecated and no longer supported. We recommend to switch to PyEMMA☆10May 25, 2016Updated 10 years ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago
- Bayesian hidden Markov models toolkit☆48Aug 25, 2020Updated 5 years ago
- This repository hosts a PyTorch implementation for the paper 'Solving Fokker-Planck equation using deep learning '☆12Nov 27, 2020Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- Python-based domain-specific language for computational magnetism.☆13Updated this week
- Computational Statistical Mechanics Tutorials☆15Nov 29, 2012Updated 13 years ago
- ☆13Apr 11, 2019Updated 7 years ago
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆131Apr 25, 2024Updated 2 years ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Jan 24, 2020Updated 6 years ago
- ☆13Jul 11, 2017Updated 9 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆38Feb 29, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A collection of Python modules equivalent to R ReQTL Toolkit aims to identify the association between expressed SNVs with their gene expr…☆11Jan 20, 2022Updated 4 years ago
- ☆16Jun 29, 2015Updated 11 years ago
- A Universal Force Engine☆36Nov 1, 2018Updated 7 years ago
- Thermodynamic calculations and diagrams for geochemistry☆10Jul 8, 2026Updated 2 weeks ago
- Analysis of contacts in molecular dynamics trajectories☆46Nov 4, 2019Updated 6 years ago
- Normal Mode Analysis for Macromolecules☆18Apr 1, 2017Updated 9 years ago
- Visualization and editing of periodic molecular structure files.☆29May 29, 2026Updated last month