Automatic CHARMM-GUI browser interaction with Python
☆19Mar 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:
- Coarse grain to atomistic molecular coordinate and topology converter☆16Mar 13, 2025Updated last year
- ☆12Nov 15, 2020Updated 5 years ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated last month
- A fast sampling and analysis tool for biomolecules☆16Updated this week
- Screening protocol with AUTODOCK-GPU☆14Feb 27, 2023Updated 3 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.
- Main repository for METAGUI3☆21Jun 19, 2021Updated 4 years ago
- For the purpose of post progressing of MD carried by gromacs☆23Jul 2, 2025Updated 10 months ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Feb 8, 2026Updated 2 months ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- ☆17Apr 10, 2024Updated 2 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- Learning free energy landscapes using artificial neural networks☆14Nov 30, 2017Updated 8 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 7 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.
- Generate Ramachandran plots for single PDB structure and as heatmap for MD trajectory☆11Apr 6, 2022Updated 4 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆12Dec 1, 2025Updated 5 months ago
- ☆12Jul 5, 2024Updated last year
- ☆12Mar 21, 2021Updated 5 years ago
- ☆21May 28, 2025Updated 11 months ago
- Discontinuous Molecular Dynamics (DMD) Simulation Package☆15Mar 21, 2022Updated 4 years ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 6 months ago
- MBP: Multi-task Bioassay Pre-training for Protein-Ligand Binding Affinity Prediction☆21Oct 15, 2024Updated last year
- Adaptive landscape flattening scripts for MSLD☆18Mar 10, 2026Updated last month
- 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.
- MDAnalysis tool to calculate membrane curvature.☆35Updated this week
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 2 months ago
- PyEMMA Jupyter Notebooks☆13Jan 28, 2021Updated 5 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Mar 17, 2026Updated last month
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆24Sep 26, 2024Updated last year
- Repository of the data for PLUMED Masterclass 22.3☆14Jul 10, 2024Updated last year
- PiViewer: an open-source tool for automated detection and display of pi-pi interactions☆14Jun 6, 2018Updated 7 years ago
- ☆15Mar 6, 2024Updated 2 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆18Jun 14, 2024Updated last year
- 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.
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆35Jul 17, 2024Updated last year
- ☆66Feb 16, 2021Updated 5 years ago
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- [ICLR 2024] ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment☆20Jun 3, 2024Updated last year
- The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.☆18Jun 16, 2025Updated 10 months ago