Analyze correlated motions in MD trajectories with only a few lines of Python.
☆33Jan 17, 2018Updated 8 years ago
Alternatives and similar repositories for mdentropy
Users that are interested in mdentropy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data visualizations for biomolecular dynamics☆17Oct 30, 2018Updated 8 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 7 years ago
- JS/HTML5 webapp for setting up custom GPU-accelerated OpenMM molecular dynamics simulations.☆12Nov 14, 2017Updated 8 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Mar 11, 2026Updated 7 months ago
- Examples and data for performing path similarity analysis (PSA).☆18Oct 23, 2015Updated 11 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.
- A primer on statistical mechanics for biochemists☆48Sep 5, 2022Updated 4 years ago
- Modeling and Bayesian analysis of fluorescence and absorbance assays.☆19Sep 20, 2021Updated 5 years ago
- Python bindings for TNG file format☆13Oct 14, 2025Updated last year
- How to analyze molecular dynamics data with PyEMMA☆89May 29, 2019Updated 7 years ago
- Time-lagged t-SNE of molecular trajectories☆11Feb 11, 2022Updated 4 years ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆193May 20, 2026Updated 5 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated 2 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Jul 31, 2026Updated 2 months ago
- ☆11Mar 28, 2026Updated 7 months 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.
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 10 years ago
- OpenMM testbed for constant-pH methodologies.☆26Sep 20, 2021Updated 5 years ago
- 🚂 Python API for Emma's Markov Model Algorithms 🚂☆340Sep 11, 2023Updated 3 years ago
- MD trajectory server☆40Jul 6, 2023Updated 3 years ago
- TS-DAR identifies transition states of protein conformational changes from MD simulations using hyperspherical embeddings in the latent s…☆21May 15, 2026Updated 5 months ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Jan 24, 2020Updated 6 years ago
- Statistical models for biomolecular dynamics☆45May 8, 2025Updated last year
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- Statistical models for biomolecular dynamics☆168Jan 26, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Calculation of water/solvent partition coefficients with Gromacs.☆30Oct 14, 2024Updated 2 years ago
- pKa estimates for proteins using an ensemble approach☆31Jul 24, 2026Updated 3 months ago
- An open library for the analysis of molecular dynamics trajectories☆741Updated this week
- DyNoPy☆10Sep 5, 2024Updated 2 years ago
- ☆38Oct 14, 2024Updated 2 years ago
- Auxiliary tools for automated atomistic and coarse-grained molecular dynamics simulations using gromacs☆11Apr 23, 2021Updated 5 years ago
- Fast SSE2/SSE3-based code for structural RMSD computation☆13Nov 19, 2012Updated 13 years ago
- ☆14Feb 28, 2022Updated 4 years ago
- An open source Python framework for transition interface and path sampling calculations.☆118Jun 6, 2026Updated 4 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆55Mar 29, 2022Updated 4 years ago
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- Deep learning meets molecular dynamics.☆190May 3, 2019Updated 7 years ago
- ☆17Oct 30, 2023Updated 3 years ago
- Tools for creating, analyzing and visualizing Conformation Space Networks☆18May 26, 2026Updated 5 months ago
- Experimental and calculated small molecule hydration free energies☆145Apr 3, 2026Updated 6 months ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated last year