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 9 months ago
- ☆65Jul 25, 2025Updated 9 months ago
- Materials for the oxford computational biochemistry course including python☆51Dec 13, 2022Updated 3 years ago
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 6 months ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 years ago
- 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.
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- ☆16Jul 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…☆23Feb 2, 2024Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- MDAnalysis tool to calculate membrane curvature.☆35Apr 28, 2026Updated last week
- Some practical theoretic background needed for running MD simulations☆22Aug 1, 2025Updated 9 months ago
- 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
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 3 years ago
- ☆13Jun 11, 2024Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Nov 26, 2025Updated 5 months ago
- The OpenMM Cookbook and Tutorials☆57Updated this week
- a python package for the interfacial analysis of molecular simulations☆94Updated this week
- ☆25Oct 30, 2020Updated 5 years ago
- core data models of the Open Free Energy ecosystem☆40Updated this week
- Command line interface for MDAnalysis☆23Updated this week
- 📐 Symmetry-corrected RMSD in Python☆115Apr 27, 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.
- Some of useful tcl scripts to analyse data from VMD☆15Aug 2, 2022Updated 3 years ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 6 months ago
- OpenMM tutorial for the MSBS course☆189Mar 19, 2026Updated last month
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Apr 9, 2026Updated 3 weeks ago
- The MDAnalysis Toolkits Registry☆19Apr 26, 2026Updated last week
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Apr 3, 2026Updated last month
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆32Nov 5, 2025Updated 5 months 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.
- Lab policies, training, style guides, etc.☆35Dec 9, 2025Updated 4 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆38Apr 22, 2026Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated last month
- A Python toolkit for the analyis of lipid membrane simulations☆35Oct 24, 2025Updated 6 months ago
- ☆37Feb 14, 2022Updated 4 years ago
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 2 years ago
- Package for consistent reporting of relative free energy results☆42Apr 27, 2026Updated last week