Materials for the 2021 PRACE Workshop @ SurfSARA
☆30Nov 11, 2021Updated 4 years ago
Alternatives and similar repositories for WorkshopPrace2021
Users that are interested in WorkshopPrace2021 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, issues and things for the 2018 Workshop and Hackathon☆14Jul 25, 2025Updated 11 months ago
- ☆65Jul 25, 2025Updated 11 months ago
- Materials for the oxford computational biochemistry course including python☆52Dec 13, 2022Updated 3 years ago
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 8 months ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 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.
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- ☆17Jul 28, 2022Updated 3 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable dat…☆24Feb 2, 2024Updated 2 years ago
- MDAnalysis tool to calculate membrane curvature.☆36Jun 23, 2026Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Some practical theoretic background needed for running MD simulations☆22Jun 2, 2026Updated last month
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆24Sep 26, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 3 years ago
- ☆14Jun 11, 2024Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Nov 26, 2025Updated 7 months ago
- The OpenMM Cookbook and Tutorials☆58Apr 28, 2026Updated 2 months ago
- a python package for the interfacial analysis of molecular simulations☆95Jun 11, 2026Updated 3 weeks ago
- ☆25Oct 30, 2020Updated 5 years ago
- core data models of the Open Free Energy ecosystem☆42Updated this week
- Command line interface for MDAnalysis☆23Jun 2, 2026Updated last month
- 📐 Symmetry-corrected RMSD in Python☆118Jun 22, 2026Updated last week
- 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.
- Some of useful tcl scripts to analyse data from VMD☆15Aug 2, 2022Updated 3 years ago
- Experiments with expanded ensembles to explore chemical space☆202Oct 28, 2025Updated 8 months ago
- OpenMM tutorial for the MSBS course☆191Mar 19, 2026Updated 3 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Jun 27, 2026Updated last week
- The MDAnalysis Toolkits Registry☆19Updated this week
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 3 months ago
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆32Nov 5, 2025Updated 7 months 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.
- Lab policies, training, style guides, etc.☆35May 22, 2026Updated last month
- This package contains tools for setting up hybrid-topology FE calculations☆38Jun 24, 2026Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Jun 11, 2026Updated 3 weeks ago
- A Python toolkit for the analyis of lipid membrane simulations☆35Jun 20, 2026Updated 2 weeks ago
- ☆38Feb 14, 2022Updated 4 years ago
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 3 years ago
- Package for consistent reporting of relative free energy results☆42Jun 17, 2026Updated 2 weeks ago