Materials, issues and things for the 2018 Workshop and Hackathon
☆14Jul 25, 2025Updated 11 months ago
Alternatives and similar repositories for WorkshopHackathon2018
Users that are interested in WorkshopHackathon2018 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆15Nov 24, 2021Updated 4 years ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆89Nov 9, 2021Updated 4 years ago
- a python package for the interfacial analysis of molecular simulations☆98Jul 9, 2026Updated last week
- 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 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
- Stochastic first-passage time (FPT) simulations using importance sampling.☆10Oct 2, 2024Updated last year
- Python Tools for the POP Metrics☆13Feb 16, 2022Updated 4 years ago
- ☆17Jul 28, 2022Updated 3 years ago
- ☆14Jun 11, 2024Updated 2 years ago
- Source code for the BUDE Alanine Scan web application.☆15May 27, 2025Updated last year
- Python module for parsing, writing, aligning, and manipulating glycan structrures☆10Jun 23, 2026Updated 3 weeks ago
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆23Jan 2, 2018Updated 8 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆40May 28, 2015Updated 11 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.
- ☆13Jul 11, 2026Updated last week
- Using Gomacs from IPython notebook☆20Apr 8, 2014Updated 12 years ago
- Tools for ThermoML parsing☆21Sep 20, 2021Updated 4 years ago
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated last year
- AiiDA plugin for Quantum Package 2.0☆13May 29, 2024Updated 2 years ago
- ☆32Apr 18, 2025Updated last year
- Tutorials as used in the user meetings. (Please assign a git tag for the revision used for the UM)☆13May 20, 2025Updated last year
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆84Sep 5, 2024Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- 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.
- Analysis of non-covalent interactions in MD trajectories☆69Jan 3, 2025Updated last year
- ☆11May 29, 2015Updated 11 years ago
- mdlabbook is a markdown-format lab notebook☆11Jan 11, 2017Updated 9 years ago
- GROMACS input files☆19May 17, 2023Updated 3 years ago
- Some GROMACS tutorials using methane and water☆16Dec 7, 2016Updated 9 years ago
- TDL☆11Mar 27, 2015Updated 11 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- python wrapper for fdmnes data input/output☆14Feb 16, 2026Updated 5 months ago
- Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…☆13Mar 28, 2018Updated 8 years 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.
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆68Nov 26, 2025Updated 7 months ago
- Pre-processing time series data from Open Power Systems Data☆13Jul 27, 2021Updated 4 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Sep 27, 2022Updated 3 years ago
- Application for Raman Spectroscopy Analysis☆13Jan 24, 2025Updated last year
- Slides and material from PyData San Luis 2017 conference☆13Nov 24, 2017Updated 8 years ago
- ☆37Mar 31, 2023Updated 3 years ago
- QMC=Chem version 2☆20Dec 30, 2025Updated 6 months ago