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 (2021)
PLUMED input files
Last tested: 22 Apr 2025, 10:13:47
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.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 26 Jan 2021: original submission
[v2] 08 May 2021: updated DOI
Badge
Click on the image below and get the code to add the badge to your website!
