☆65Jul 25, 2025Updated last year
Alternatives and similar repositories for WorkshopMDMLEdinburgh2022
Users that are interested in WorkshopMDMLEdinburgh2022 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆126Feb 4, 2026Updated 5 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- An example Jupyter Notebook for calculating partial charges using Psi4☆12Dec 5, 2021Updated 4 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 8 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.
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆43May 1, 2023Updated 3 years ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co …☆18Jul 11, 2024Updated 2 years ago
- ☆14Jul 5, 2022Updated 4 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆76Apr 21, 2026Updated 3 months ago
- Materials for the oxford computational biochemistry course including python☆53Dec 13, 2022Updated 3 years ago
- ☆44Feb 15, 2022Updated 4 years ago
- Package for consistent reporting of relative free energy results☆42Updated this week
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated last year
- A mini-course offered to Undergrad chemistry students☆21Dec 30, 2021Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- ☆17Jul 28, 2022Updated 3 years ago
- Tools for molecular Docking☆28Jul 24, 2025Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆175May 22, 2026Updated 2 months ago
- Scripts to interface TorchANI NNP with NAMD☆33Apr 28, 2026Updated 2 months ago
- ☆90Jul 19, 2023Updated 3 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- ☆32Oct 19, 2023Updated 2 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated last year
- 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.
- OpenMM tutorial for the MSBS course☆193Mar 19, 2026Updated 4 months ago
- ☆37Nov 9, 2023Updated 2 years ago
- This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview☆12Dec 3, 2024Updated last year
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆76Jun 30, 2026Updated 3 weeks ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- ☆14Sep 18, 2023Updated 2 years ago
- pKa estimates for proteins using an ensemble approach☆31Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Some of useful tcl scripts to analyse data from VMD☆15Aug 2, 2022Updated 3 years ago
- ☆30Mar 20, 2026Updated 4 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆90May 28, 2026Updated last month
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- ☆29May 5, 2025Updated last year
- Some practical theoretic background needed for running MD simulations☆22Jun 2, 2026Updated last month
- A collections of scripts for working molecular dynamics simulations☆47Jun 1, 2026Updated last month