Using Gomacs from IPython notebook
☆20Apr 8, 2014Updated 12 years ago
Alternatives and similar repositories for GromacsIPython
Users that are interested in GromacsIPython are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular dynamics workflow framework in python.☆12Nov 15, 2022Updated 3 years ago
- Python script that creates 2D protein-ligand interaction images☆13Apr 23, 2018Updated 8 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆67Apr 28, 2026Updated 2 months ago
- Normal Mode Analysis for Macromolecules☆18Apr 1, 2017Updated 9 years ago
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 7 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshop☆13Jul 22, 2016Updated 9 years 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
- The matching routine for interologs identification based on co-evolution☆11Jul 17, 2018Updated 8 years ago
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 7 years ago
- A suite of tools to explore protein structures with Protein Blocks☆30Jan 27, 2021Updated 5 years ago
- Python module for parsing, writing, aligning, and manipulating glycan structrures☆10Jun 23, 2026Updated 3 weeks ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- Pipeline for protein folding using PconsC and Rosetta☆18May 21, 2018Updated 8 years ago
- ☆16Dec 24, 2016Updated 9 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.
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 2 years ago
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Aug 24, 2016Updated 9 years ago
- Protein common interface databases☆10Apr 13, 2019Updated 7 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆12Jun 15, 2019Updated 7 years ago
- gromacs(Protein-Ligand Complex)☆11Sep 20, 2022Updated 3 years ago
- Deep Learning with Multiple Objectives: 2021 edition☆10May 27, 2021Updated 5 years ago
- MMTSB Tool Set☆33Jan 26, 2026Updated 5 months ago
- ☆13Jul 11, 2017Updated 9 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Jul 25, 2025Updated 11 months ago
- Software for the prediction of DEER and PRE data from conformational ensembles.☆14May 6, 2025Updated last year
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆70Jun 1, 2025Updated last year
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- Faster, more accurate and entirely open source method for predicting contacts in proteins☆12May 21, 2018Updated 8 years ago
- Homebrew formula for rdkit☆48Jun 22, 2022Updated 4 years ago
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 6 years ago
- Python/TF1 implementation of DeepAccNet (https://www.biorxiv.org/content/10.1101/2020.07.17.209643v1)☆10Sep 2, 2020Updated 5 years ago
- iScore: an MPI supported software for ranking protein-protein docking models based on a random walk graph kernel and support vector machi…☆31Jun 25, 2022Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Evaluate various supervised learning methods to predict cohesive energies of solids (kernel ridge regression is the best)☆11Jul 18, 2014Updated 12 years ago
- ☆11May 29, 2015Updated 11 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Nov 7, 2023Updated 2 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- VoxelNet Implementation for Usage on Win and Linux Systems☆10Jul 9, 2019Updated 7 years ago
- Course on topology in condensed matter☆10Apr 19, 2016Updated 10 years ago