☆22Aug 30, 2022Updated 3 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
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated 8 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 10 months 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.
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆36Jun 18, 2025Updated 11 months ago
- 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☆46May 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
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆220Jul 29, 2024Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆12Jun 15, 2019Updated 6 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- 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.
- Repository for the 2024 OpenFE industry benchmark efforts☆40Oct 3, 2025Updated 7 months ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 2 years ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshop☆13Jul 22, 2016Updated 9 years ago
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆69Apr 16, 2021Updated 5 years ago
- Optimize classical force field parameters against reference data☆11May 21, 2026Updated last week
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 3 months ago
- 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.
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- the simple alchemistry library☆239Jan 23, 2026Updated 4 months ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆40May 19, 2026Updated last week
- Software for automated processing of alchemical free energy calculations☆12Nov 7, 2022Updated 3 years ago
- ☆12Jun 3, 2019Updated 6 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59May 4, 2026Updated 3 weeks ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 7 months ago
- Getting started docs, examples, tutorials, and use cases.☆11Jun 15, 2021Updated 4 years ago
- 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.
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆324Jan 7, 2026Updated 4 months ago
- Trusted force field files for gromacs☆70Oct 31, 2024Updated last year
- Rigid Body Dynamics with OpenMM☆12May 29, 2018Updated 8 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆93May 19, 2026Updated last week
- Automated tools for submitting molecules to QCFractal☆26May 14, 2026Updated 2 weeks ago
- Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems☆17Mar 8, 2019Updated 7 years ago
- Parameterize chemical systems for Desmond and Anton.☆14Nov 23, 2020Updated 5 years ago