Project ID: plumID:25.021
Name: All You Need Is Water. Converging Ligand Binding Simulations with Hydration Collective Variables
Archive: https://github.com/valeriorizzi/WaterFP/archive/main.zip (browse)
Category: bio
Keywords: OPES Explore, ligand binding, binding free energy, water, hydration CVs, SAMPL challenge, host-guest
PLUMED version: 2.9
Contributor: Valerio Rizzi
Submitted on: 03 Jul 2025
Publication: M. Schulze, T. Khakhula, N. Piasentin, S. Aureli, V. Rizzi, F. L. Gervasio, All You Need Is Water: Converging Ligand Binding Simulations with Hydration Collective Variables (2025)
PLUMED input files
Last tested: 03 Jul 2025, 13:03:54
Project description and instructions
The simulations were run with GROMACS 2023.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 03 Jul 2025: original submission
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