An OpenMM plugin that implements the Alchemical Transfer Potential
☆40Apr 27, 2023Updated 3 years ago
Alternatives and similar repositories for openmm-atmmetaforce-plugin
Users that are interested in openmm-atmmetaforce-plugin are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Cloud-based Drug Binding Structure Prediction☆48Jul 13, 2026Updated last month
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆173Aug 2, 2026Updated last week
- ML-based molecular representation models using PyTorch☆16Feb 25, 2026Updated 5 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 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
- 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.
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated last year
- ☆25Jun 16, 2025Updated last year
- ☆75Apr 15, 2026Updated 3 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated this week
- ☆65Dec 10, 2025Updated 8 months ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 9 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 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.
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆102Updated this week
- Useful Collective Variables for OpenMM☆18May 9, 2024Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 9 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆175May 22, 2026Updated 2 months ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆29Aug 7, 2026Updated last week
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- 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.
- ☆13Apr 11, 2019Updated 7 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆38Jun 18, 2025Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Jul 7, 2026Updated last month
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Jul 10, 2026Updated last month
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆16Apr 24, 2022Updated 4 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆25Jan 16, 2026Updated 6 months ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- Sire Molecular Simulations Framework☆98Jul 17, 2023Updated 3 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- A Python toolkit for the analyis of lipid membrane simulations☆36Jun 20, 2026Updated last month
- OpenMM plugin to interface with PLUMED☆82Jan 15, 2026Updated 6 months ago
- the simple alchemistry library☆242Jun 1, 2026Updated 2 months ago
- Assessing the impact of mutations on antibody-antigen binding affinity☆18Dec 7, 2020Updated 5 years ago