A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
☆36Jun 18, 2025Updated last year
Alternatives and similar repositories for resp
Users that are interested in resp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Feb 18, 2025Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- An automated framework for generating optimized partial charges for molecules☆39Jun 19, 2026Updated last week
- 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.
- ☆26May 15, 2019Updated 7 years ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Python version of the modified Seminario method code☆18Nov 15, 2020Updated 5 years ago
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 3 years ago
- ☆22Aug 30, 2022Updated 3 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated last year
- Tools to build coarse grained models and perform simulations with OpenMM☆24Dec 16, 2022Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Useful Collective Variables for OpenMM☆18May 9, 2024Updated 2 years ago
- ☆17Nov 2, 2024Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- OpenMM testbed for constant-pH methodologies.☆25Sep 20, 2021Updated 4 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- OpenMM plugin to interface with XTB☆20Nov 5, 2025Updated 7 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123May 1, 2026Updated last month
- ☆101Feb 24, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Ligand-Protein Interaction Mapping☆81Mar 31, 2026Updated 2 months ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- ☆16Dec 24, 2016Updated 9 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆102Jul 16, 2025Updated 11 months ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- ☆179Apr 22, 2022Updated 4 years ago
- ☆20Jan 31, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆13Jul 11, 2023Updated 2 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 2 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 4 months ago
- ☆82Dec 18, 2024Updated last year
- Fragment molecules for quantum mechanics torsion scans☆48Jun 18, 2026Updated last week
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Feb 27, 2022Updated 4 years ago