☆22Aug 30, 2022Updated 4 years ago
Alternatives and similar repositories for protein-ligand-benchmark-livecoms
Users that are interested in protein-ligand-benchmark-livecoms are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆44Feb 15, 2022Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- ☆10Feb 18, 2020Updated 6 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.
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆38Jun 18, 2025Updated last year
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 5, 2026Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆243Jul 29, 2024Updated 2 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆13Jun 15, 2019Updated 7 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 5 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- 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.
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 8 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 4 years ago
- Dihedral scanner with wavefront propagation☆38May 3, 2025Updated last year
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshop☆13Jul 22, 2016Updated 10 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆69Apr 16, 2021Updated 5 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 8 months ago
- Optimize classical force field parameters against reference data☆12Updated this week
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years 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.
- the simple alchemistry library☆248Jun 1, 2026Updated 4 months ago
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 3 years ago
- ☆12Jun 3, 2019Updated 7 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆33May 26, 2023Updated 3 years ago
- Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems☆18Mar 8, 2019Updated 7 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆61Updated this week
- Protein interaction calculator☆16Feb 11, 2025Updated last year
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 11 months ago
- Getting started docs, examples, tutorials, and use cases.☆12Jun 15, 2021Updated 5 years ago
- 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.
- An automated framework for generating optimized partial charges for molecules☆40Oct 5, 2026Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆342Oct 9, 2026Updated last week
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- ☆15Jan 5, 2026Updated 9 months ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆30May 8, 2025Updated last year
- Parameterize chemical systems for Desmond and Anton.☆14Nov 23, 2020Updated 5 years ago
- Rigid Body Dynamics with OpenMM☆13May 29, 2018Updated 8 years ago