Project ID: plumID:21.008
Name: Multi-replica biased sampling for photoisomerization processes in conjugated polymers
Archive: https://github.com/maxbonomi/plumed-nest-data/raw/master/projects-2021/REM-FEP.zip
Category: methods
Keywords: metadynamics, FEP, replica-exchange
PLUMED version: 2.7
Contributor: Adriana Pietropaolo
Submitted on: 26 Jan 2021
Last revised: 08 May 2021
Publication: M. Fortino, C. Cozza, M. Bonomi, A. Pietropaolo, Multi-replica biased sampling for photoswitchable π-conjugated polymers, The Journal of Chemical Physics 154, 174108 (2021)
PLUMED input files
Last tested: 12 May 2021, 09:49:02
Project description and instructions
Included are the PLUMED input files to run Metadynamics Hamiltonian Replica Exchange between ground and first two excited states of a 5-mer of poly(9,9-dioctylfluoren-2,7-diyl), as well as GROMACS topology and mdp files. Simulations have been run with GROMACS version 2020.2 equipped with PLUMED 2.7.
Submission history
[v1] 26 Jan 2021: original submission
[v2] 08 May 2021: updated DOI
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