essex-lab / grandView external linksLinks
A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
☆75Jun 12, 2023Updated 2 years ago
Alternatives and similar repositories for grand
Users that are interested in grand are comparing it to the libraries listed below
Sorting:
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- ☆44Sep 5, 2024Updated last year
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 6 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Aug 20, 2025Updated 5 months ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated last month
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆163Feb 1, 2026Updated 2 weeks ago
- ☆69Jul 19, 2023Updated 2 years ago
- ☆13Apr 11, 2019Updated 6 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 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…☆32Jun 3, 2025Updated 8 months ago
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 5 months ago
- ☆25Oct 30, 2020Updated 5 years ago
- A comprehensive toolkit for predicting free energies☆58Jan 10, 2025Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 3 months ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated last year
- ☆25Jan 16, 2024Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- the simple alchemistry library☆234Jan 23, 2026Updated 3 weeks ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆153Jan 22, 2026Updated 3 weeks ago
- ☆24Jun 16, 2025Updated 8 months ago
- Standalone charge assignment from Espaloma framework.☆46Oct 10, 2025Updated 4 months ago
- High level API for using machine learning models in OpenMM simulations☆143Feb 5, 2026Updated last week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆92Jul 16, 2025Updated 7 months ago
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆16May 3, 2023Updated 2 years ago
- Rigid Body Dynamics with OpenMM☆12May 29, 2018Updated 7 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆62Feb 9, 2026Updated last week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆139Nov 10, 2025Updated 3 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆219Jan 27, 2026Updated 3 weeks ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Feb 9, 2026Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆262Feb 10, 2026Updated last week
- Benchmark set for relative free energy calculations.☆119May 22, 2024Updated last year
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆348Jan 6, 2026Updated last month
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Dec 17, 2025Updated 2 months ago
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 4 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Sep 24, 2023Updated 2 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Jul 6, 2023Updated 2 years ago
- Experimental and calculated small molecule hydration free energies☆134Oct 14, 2022Updated 3 years ago
- ☆62Dec 10, 2025Updated 2 months ago