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☆15Jul 25, 2025Updated last year
- ☆66Jul 25, 2025Updated last year
- Materials for the oxford computational biochemistry course including python☆54Dec 13, 2022Updated 3 years ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 years ago
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 10 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- ☆17Jul 28, 2022Updated 4 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.☆35Updated this week
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 4 months ago
- 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☆23Jun 2, 2026Updated 2 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- 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.
- a python package for the interfacial analysis of molecular simulations☆98Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆55Nov 26, 2025Updated 8 months ago
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 4 years ago
- ☆15Jun 11, 2024Updated 2 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 3, 2026Updated last week
- core data models of the Open Free Energy ecosystem☆44Updated this week
- Some of useful tcl scripts to analyse data from VMD☆15Aug 2, 2022Updated 4 years ago
- Command line interface for MDAnalysis☆23Aug 4, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- The OpenMM Cookbook and Tutorials☆58Apr 28, 2026Updated 3 months ago
- 📐 Symmetry-corrected RMSD in Python☆118Aug 3, 2026Updated last week
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 9 months ago
- OpenMM tutorial for the MSBS course☆195Mar 19, 2026Updated 4 months ago
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆32Nov 5, 2025Updated 9 months ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Lab policies, training, style guides, etc.☆35Jul 25, 2026Updated 2 weeks 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.
- This package contains tools for setting up hybrid-topology FE calculations☆38Aug 6, 2026Updated last week
- Force Fields☆71Jan 27, 2025Updated last year
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆31May 6, 2022Updated 4 years ago
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 3 years ago
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆24Sep 26, 2024Updated last year
- ☆38Feb 14, 2022Updated 4 years ago
- Main code repository for FATSLiM☆23Feb 13, 2022Updated 4 years ago