Project ID: plumID:24.024
Name: Host-Guest binding free energies à la carte, an automated OneOPES protocol
Archive: https://github.com/Pefema/OneOpes_protocol/archive/master.zip (browse)
Category: bio
Keywords: OneOPES, ligand binding, binding free energy,SAMPL challenge, host-guest
PLUMED version: 2.9
Contributor: Valerio Rizzi
Submitted on: 22 Oct 2024
Publication: P. Febrer Martinez, V. Rizzi, S. Aureli, F. L. Gervasio, Host-Guest binding free energies à la carte: an automated OneOPES protocol (2024)
PLUMED input files
Last tested: 22 Apr 2025, 09:56:06
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] 22 Oct 2024: original submission
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