Project ID: plumID:23.020
Name: FEP simulations of ATOX1 homodimer
Archive: https://github.com/adpietropaolo/plumed-nest-data/raw/master/_FEP_Zn.zip
Category: chemistry
Keywords: parallel bias metadynamics, FEP, free-energy of metal ion dissociation
PLUMED version: 2.7
Contributor: Adriana Pietropaolo
Submitted on: 26 May 2023
Publication: M. Fortino, G. Schifino, D. Vitone, F. Arnesano, A. Pietropaolo, The stepwise dissociation of the Zn(II)-bound Atox1 homodimer and its energetic asymmetry. Inorganica Chimica Acta. 550, 121452 (2023)

PLUMED input files

File Compatible with
_FEP_Zn/plumed.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 06:48:46

Project description and instructions
Included are the PLUMED input files to run Metadynamics Hamiltonian Replica Exchange simulating the dissociation of the zinc ion from the Atox1 homodimer. GROMACS topology and the gro file are also included. Simulations have been run with GROMACS version 2020.2 equipped with PLUMED 2.7-dev.

Submission history
[v1] 26 May 2023: original submission

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plumeDnest:23.020