Constant pH simulation with OpenMM
☆20Aug 14, 2026Updated 2 weeks ago
Alternatives and similar repositories for openmm-cph
Users that are interested in openmm-cph are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Software for the prediction of DEER and PRE data from conformational ensembles.☆14May 6, 2025Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- High level API for using machine learning models in OpenMM simulations☆180Updated this week
- pKa estimates for proteins using an ensemble approach☆31Jul 24, 2026Updated last month
- 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.
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Jul 23, 2026Updated last month
- ☆66Dec 10, 2025Updated 8 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆381Jul 31, 2026Updated last month
- An application for configuring and running simulations with OpenMM☆84Oct 30, 2025Updated 10 months ago
- Python library for adaptive QM/MM methods☆29Feb 10, 2020Updated 6 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆27Jul 19, 2021Updated 5 years ago
- ☆17Jan 13, 2026Updated 7 months ago
- ☆15Jan 31, 2026Updated 7 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆379Aug 5, 2026Updated 3 weeks 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.
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆69Updated this week
- Weighted Ensemble simulation framework in Python☆61Aug 19, 2026Updated 2 weeks ago
- A collections of scripts for working molecular dynamics simulations☆47Jun 1, 2026Updated 3 months ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆42Oct 9, 2024Updated last year
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Automated calculation of cavity in molecular cages☆27Dec 7, 2025Updated 8 months ago
- The OpenMM Cookbook and Tutorials☆60Aug 21, 2026Updated last week
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 10 months ago
- Standalone charge assignment from Espaloma framework.☆49Oct 10, 2025Updated 10 months 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.
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated last month
- Partial Charge assignment for Molecular Dynamics☆24Aug 11, 2026Updated 3 weeks ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆46May 21, 2026Updated 3 months ago
- a quick primer on making prettier (and more impactful) plots☆14Sep 27, 2015Updated 10 years ago
- The Vini in silico model of cancer☆12Mar 7, 2026Updated 5 months ago
- ☆21Jan 9, 2023Updated 3 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆47Aug 26, 2026Updated last week
- faster docking☆21Apr 7, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Facile exploration and assessment of chemical tautomer space.☆13Aug 20, 2025Updated last year
- The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…☆100Jun 11, 2025Updated last year
- a python package for the interfacial analysis of molecular simulations☆98Updated this week
- Machine learning for molecular dynamics☆13Jan 9, 2025Updated last year
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13May 12, 2026Updated 3 months ago
- Package for consistent reporting of relative free energy results☆42Jul 23, 2026Updated last month
- Infrastructure to implement and train NNPs☆28Jul 30, 2026Updated last month