Automatic CHARMM-GUI browser interaction with Python
☆21Mar 20, 2023Updated 3 years ago
Alternatives and similar repositories for auto_cgui
Users that are interested in auto_cgui are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Map atomistic trajectories to CG Martini level fast and compute interactions☆17Updated this week
- Build coarse-grained mapping for molecules from a web-GUI☆20Sep 10, 2021Updated 5 years ago
- MDAnalysis tool to calculate membrane curvature.☆36Updated this week
- ☆16Jun 27, 2026Updated 2 months ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 6 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- repository associated to our pipeline for lipid dynamics☆15Jun 17, 2024Updated 2 years ago
- Screening protocol with AUTODOCK-GPU☆14Feb 27, 2023Updated 3 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- Reinforcement learning environments for drug discovery☆19Aug 23, 2024Updated 2 years ago
- For the purpose of post progressing of MD carried by gromacs☆24Jul 2, 2025Updated last year
- Main repository for METAGUI3☆22Jun 19, 2021Updated 5 years ago
- Coarse grain to atomistic molecular coordinate and topology converter☆16Mar 13, 2025Updated last year
- A fast sampling and analysis tool for biomolecules☆18Aug 2, 2026Updated last month
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆53Updated this week
- 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.
- Example files for Colvars module: https://github.com/Colvars/colvars☆14Dec 7, 2021Updated 4 years ago
- Learning free energy landscapes using artificial neural networks☆15Nov 30, 2017Updated 8 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 5 months ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 10 months ago
- Generate Ramachandran plots for single PDB structure and as heatmap for MD trajectory☆11Apr 6, 2022Updated 4 years ago
- MDplot: Visualise Molecular Dynamics☆32Mar 23, 2022Updated 4 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆13Dec 1, 2025Updated 9 months ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆26Oct 18, 2019Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Weighted Ensemble Data Analysis and Plotting☆27Jul 17, 2026Updated 2 months ago
- programs and scripts for molecular structure analysis☆13Mar 26, 2026Updated 5 months ago
- ☆12Jul 5, 2024Updated 2 years ago
- ☆12Oct 9, 2024Updated last year
- ☆13Mar 21, 2021Updated 5 years ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Jul 14, 2026Updated 2 months ago
- Autodock/Vina plugin for PyMol by Daniel Seeliger☆29Oct 23, 2017Updated 8 years ago
- Discontinuous Molecular Dynamics (DMD) Simulation Package☆16Jun 8, 2026Updated 3 months ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 7 months ago
- Adaptive landscape flattening scripts for MSLD☆19Jul 29, 2026Updated last month
- PyEMMA Jupyter Notebooks☆13Jan 28, 2021Updated 5 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Aug 27, 2026Updated 3 weeks ago
- The App Store for VMD extensions.☆15Jan 14, 2023Updated 3 years ago
- ☆21Mar 27, 2025Updated last year
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated 2 years ago