☆13Apr 11, 2019Updated 7 years ago
Alternatives and similar repositories for openmm-ani
Users that are interested in openmm-ani are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenMM plugin to define forces with neural networks☆31Jan 9, 2020Updated 6 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆69Apr 11, 2022Updated 4 years ago
- A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed b…☆10Nov 22, 2016Updated 9 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- 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.
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆77Jun 12, 2023Updated 3 years ago
- ☆17Jan 2, 2021Updated 5 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 5 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- ☆11Jan 23, 2019Updated 7 years ago
- Implementation of various algorithms in the Nested Sequential Monte Carlo family of methods.☆14Sep 9, 2015Updated 11 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 years ago
- ☆32Jul 8, 2026Updated 2 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 3 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations☆11Mar 21, 2013Updated 13 years ago
- Thermodynamic calculations and diagrams for geochemistry☆10Sep 2, 2026Updated 3 weeks ago
- Accelerated sampling framework with autoencoder-based method☆23Sep 7, 2019Updated 7 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 5 years ago
- Please use OFFICIAL repo: https://github.com/alanwilter/acpype☆13Dec 30, 2019Updated 6 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.
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Sep 5, 2026Updated 2 weeks ago
- ☆76Aug 13, 2026Updated last month
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 5 months ago
- Repository of the data for PLUMED Masterclass 22.3☆15Jul 10, 2024Updated 2 years ago
- Uncertainty propagation tool using both Gauss formula and monte carlo method.☆19Sep 8, 2026Updated 2 weeks ago
- ANI-1 neural net potential with python interface (ASE)☆230Mar 11, 2024Updated 2 years ago
- Unbiased and Consistent Nested Sampling via Sequential Monte Carlo☆17May 4, 2025Updated last year
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- librjmcmc is a library for stochastic optimization based on reversible jump monte carlo markov chains coupled with simulated annealing.☆19Jan 18, 2017Updated 9 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 8 years ago
- The App Store for VMD extensions.☆15Jan 14, 2023Updated 3 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆106Aug 8, 2022Updated 4 years ago
- ETL project to download and process both CME open interest data, COT data from the CFTC and NAV/shares-outstanding data from various ETF …☆13Jul 13, 2021Updated 5 years ago
- SMARTS: 'regular expressions' for chemical structures☆24Jun 21, 2018Updated 8 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Mar 11, 2026Updated 6 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆79May 23, 2025Updated last year