OpenFF NAGL
☆21Jun 9, 2026Updated this week
Alternatives and similar repositories for openff-nagl
Users that are interested in openff-nagl are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- core data models of the Open Free Energy ecosystem☆42Updated this week
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- Optimize classical force field parameters against reference data☆12Updated this week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- Package for consistent reporting of relative free energy results☆42Jun 3, 2026Updated last 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.
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 4 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆94Updated this week
- ☆23May 8, 2026Updated last month
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Jul 26, 2021Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Jun 3, 2026Updated last week
- Data generation and submission scripts for the QCArchive ecosystem.☆36Jun 4, 2026Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Jun 1, 2026Updated last week
- An automated framework for generating optimized partial charges for molecules☆39Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Jun 4, 2026Updated last week
- 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.
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated last year
- The Open Free Energy toolkit☆297Jun 5, 2026Updated last week
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Force fields produced by the Open Force Field Initiative☆186Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59Updated this week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 11 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Systematic force field optimization.☆164Jun 5, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computa…☆20Updated this week
- Partial Charge assignment for Molecular Dynamics☆24May 26, 2026Updated 2 weeks ago
- ☆13Sep 19, 2022Updated 3 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆203May 25, 2026Updated 2 weeks ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- ☆21Nov 19, 2024Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆394Jun 2, 2026Updated last week
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- A package for all physics based/related models☆55Sep 12, 2024Updated last year
- 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.
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆50May 22, 2026Updated 3 weeks ago
- Differentiate all the things!☆174Jan 9, 2026Updated 5 months ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 8 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Nov 12, 2025Updated 7 months ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Experiments with expanded ensembles to explore chemical space☆200Oct 28, 2025Updated 7 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Jun 5, 2026Updated last week