Project ID: plumID:24.017
Name: Absolute Binding Free Energies with OneOPES
Archive: https://zenodo.org/records/11126468/files/Supporting_Material.zip
Category: methods
Keywords: protein ligand binding free energy, oneopes, metadynamics, brd4, hsp90, absolute binding free energy
PLUMED version: 2.9
Contributor: Francesco Gervasio
Submitted on: 02 Aug 2024
Publication: M. Karrenbrock, A. Borsatto, V. Rizzi, D. Lukauskis, S. Aureli, F. L. Gervasio, Absolute Binding Free Energies with OneOPES (2024)
PLUMED input files
Last tested: 23 Apr 2025, 10:11:13
Project description and instructions
We did OneOPES calculations on multiple protein-ligand systems, for each system there are 8 replicas, for each replica there is a plumed.dat file. The SBATCH scripts we used to run the calculations are on Zenodo. Calculations were run with GROMACS 2022 patched with Plumed-2.9.
Submission history
[v1] 02 Aug 2024: original submission
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