PLUMED-NEST

Project ID: plumID:26.002
Name: A Transferable and Robust Computational Framework for Class A GPCR Activation Free Energies
Archive: https://github.com/valeriorizzi/GPCR_Euclidean_PATH/archive/main.zip (browse)
Category: bio
Keywords: OneOPES, GPCR, ADRB1, activation, euclidean path, microswitches, conformational changes, allostery
PLUMED version: 2.9.1
Contributor: Valerio Rizzi
Submitted on: 03 Feb 2026
Publication: S. Aureli, N. Piasentin, T. Fröhlking, V. Rizzi, F. L. Gervasio, A Transferable and Robust Computational Framework for Class A GPCR Activation Free Energies (2025)

PLUMED input files

File	Compatible with
ADRB1_APO_euclidean_PATH/0/plumed.dat
ADRB1_APO_euclidean_PATH/1/plumed.dat
ADRB1_APO_euclidean_PATH/2/plumed.dat
ADRB1_APO_euclidean_PATH/3/plumed.dat
ADRB1_APO_euclidean_PATH/4/plumed.dat
ADRB1_APO_euclidean_PATH/5/plumed.dat
ADRB1_APO_euclidean_PATH/6/plumed.dat
ADRB1_APO_euclidean_PATH/7/plumed.dat
MUOR_APO_euclidean_PATH/0/plumed.dat
MUOR_APO_euclidean_PATH/1/plumed.dat
MUOR_APO_euclidean_PATH/2/plumed.dat
MUOR_APO_euclidean_PATH/3/plumed.dat
MUOR_APO_euclidean_PATH/4/plumed.dat
MUOR_APO_euclidean_PATH/5/plumed.dat
MUOR_APO_euclidean_PATH/6/plumed.dat
MUOR_APO_euclidean_PATH/7/plumed.dat
MUOR_APO_old_RMSD_PATH/0/plumed.dat
MUOR_APO_old_RMSD_PATH/1/plumed.dat
MUOR_APO_old_RMSD_PATH/2/plumed.dat
MUOR_APO_old_RMSD_PATH/3/plumed.dat

Last tested: 03 Feb 2026, 21:03:08

Project description and instructions
The simulations were run with GROMACS 2023 and PLUMED 2.9.1

Click here to open manual pages for actions used in this project.

Submission history
[v1] 03 Feb 2026: original submission

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