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
Publication: unpublished
PLUMED input files
Last tested: 08 Feb 2021, 12:13:38
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
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