Automatic detection of equilibrated regions of molecular simulations
☆19Dec 24, 2016Updated 9 years ago
Alternatives and similar repositories for automatic-equilibration-detection
Users that are interested in automatic-equilibration-detection are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An open set of tools for automating tasks relating to small molecules☆69Oct 27, 2021Updated 5 years ago
- ☆12Apr 16, 2021Updated 5 years ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Mar 6, 2026Updated 8 months ago
- core data models of the Open Free Energy ecosystem☆45Updated this week
- Cheminformatic analysis of small molecule type drugs in DrugBank for their ability to form nanoparticles with indocyanine dyes.☆11Apr 30, 2018Updated 8 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.
- GROM is a GROMACS(mdp,itp,top) files with Syntax Highlighting and PDB Editor with visual cues in one package based on Qt5,PyQt5 and Pyth…☆11Nov 14, 2016Updated 9 years ago
- A fast solver for large scale MBAR/UWHAM equations☆42Sep 4, 2024Updated 2 years ago
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 3 years ago
- Examples for the signac framework.☆15Updated this week
- New implementation of `Topology.from_pdb`☆12Updated this week
- Garnet biomolecular force field☆13Updated this week
- GPU accelerated free-energy perturbation engine☆14Updated this week
- Fix BibTeX databases with Crossref metadata☆11Nov 24, 2018Updated 7 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 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- User Guide for MDAnalysis☆34Oct 9, 2026Updated 3 weeks ago
- A library to align rigid molecules and clusters☆13Updated this week
- ☆34Sep 22, 2026Updated last month
- ☆20Jan 31, 2021Updated 5 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Updated this week
- Printing text using protein structures☆14Aug 9, 2021Updated 5 years ago
- JupyterLab extension for py3Dmol☆23Jan 2, 2022Updated 4 years ago
- ☆16Dec 24, 2016Updated 9 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 5 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.
- ☆14Sep 18, 2023Updated 3 years ago
- Protein design and variant prediction using autoregressive generative models☆23Feb 27, 2023Updated 3 years ago
- Data repository for "Computing chemical potentials of solutions from structure factors"☆13Aug 10, 2022Updated 4 years ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 5 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆19Apr 16, 2025Updated last year
- GPU Vendor/Programming Model Compatibility Table☆28Feb 12, 2025Updated last year
- drop-in header-only C++ library to detect hardware capabilities at runtime and at compiletime☆17Oct 2, 2018Updated 8 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Oct 16, 2026Updated 3 weeks ago
- ☆14May 30, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- NonEquilibrium Reaction-Diffusion Self-assembly Simulator☆14Feb 18, 2026Updated 8 months ago
- Manage and search your bash history across multiple terminal windows☆11Apr 23, 2025Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆120Dec 29, 2018Updated 7 years ago
- Cy-RSoXS Forward Simulator for Resonant Soft X-Ray Scattering☆15Mar 23, 2026Updated 7 months ago
- Best Practices article intended for LiveCoMS☆42Mar 26, 2026Updated 7 months ago
- 1st place solution to the "NeurIPS - Open Polymer Prediction 2025" Kaggle competition☆13Sep 29, 2025Updated last year
- SIMD instructions for faster distance calculations.☆26Apr 7, 2026Updated 7 months ago