PLUMED-NEST by plumed-nest

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
Last revised: 16 Jul 2025
Publication: P. Febrer Martinez, V. Rizzi, S. Aureli, F. L. Gervasio, Host–Guest Binding Free Energies à la Carte: An Automated OneOPES Protocol. Journal of Chemical Theory and Computation. 20, 10275–10287 (2024)

PLUMED input files

File	Compatible with
OneOpes_input_files/CB8/CB8_S6-G0/0/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G0/1/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G0/2/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G0/3/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G0/4/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G0/5/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G0/6/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G0/7/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G1/0/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G1/1/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G1/2/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G1/3/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G1/4/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G1/5/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G1/6/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G1/7/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G10/0/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G10/1/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G10/2/plumed.dat
OneOpes_input_files/CB8/CB8_S6-G10/3/plumed.dat

Last tested: 25 Jul 2025, 11:35:48

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
[v2] 16 Jul 2025: updated reference

Badge
Click on the image below and get the code to add the badge to your website!

PLUMED-NEST