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
Alternatives and similar repositories for ccpbiosim-2023
Users that are interested in ccpbiosim-2023 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated Adaptive Absolute alchemical Free Energy calculator☆116Feb 9, 2026Updated 2 months ago
- Sire Molecular Simulations Framework☆65Updated this week
- ☆23Apr 3, 2026Updated last month
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated 7 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 3 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.
- An interoperable Python framework for biomolecular simulation.☆158Apr 23, 2026Updated last week
- ☆50Sep 5, 2024Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Apr 9, 2026Updated 3 weeks ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- the simple alchemistry test set☆10Nov 20, 2025Updated 5 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆76Apr 6, 2026Updated last month
- A package for all physics based/related models☆54Sep 12, 2024Updated last year
- core data models of the Open Free Energy ecosystem☆40Apr 28, 2026Updated last week
- 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.
- ☆18Jul 29, 2025Updated 9 months ago
- A comprehensive toolkit for predicting free energies☆59Jan 10, 2025Updated last year
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated last month
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆75Mar 30, 2026Updated last month
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Force fields produced by the Open Force Field Initiative☆184Apr 27, 2026Updated last week
- ☆14Sep 18, 2023Updated 2 years ago
- User Guide for MDAnalysis☆30Updated this week
- 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.
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated last month
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 6 months ago
- Analysis of non-covalent interactions in MD trajectories☆69Jan 3, 2025Updated last year
- ☆52Jan 2, 2025Updated last year
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- Sire Molecular Simulations Framework☆97Jul 17, 2023Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆40Apr 27, 2026Updated last week
- OpenMM tutorial for the MSBS course☆190Mar 19, 2026Updated last month
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆22Mar 21, 2025Updated last year
- 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.
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 5 months ago
- ☆36Nov 9, 2023Updated 2 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Apr 3, 2026Updated last month
- ☆13Jun 11, 2024Updated last year
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆137May 24, 2024Updated last year
- Package for consistent reporting of relative free energy results☆42Apr 27, 2026Updated last week