Project ID: plumID:19.018
Name: Excited state FEP/Metadynamics simulations
Archive: https://github.com/adpietropaolo/plumed-nest-data/raw/master/ES.zip
Category: chemistry
Keywords: metadynamics, FEP, excited states, conjugated polymers, torsional potential
PLUMED version: 2.3
Contributor: Adriana Pietropaolo
Submitted on: 24 Apr 2019
Publication: C. Cozza, M. Bonomi, A. Pietropaolo, A Versatile Computational Strategy To Characterize the Free-Energy Landscape of Excited States in Oligofluorenes. Journal of Chemical Theory and Computation. 14, 5441–5445 (2018)
PLUMED input files
| File | Compatible with |
|---|---|
| ES/plumed_excitedstates.dat |   |
Last tested: 22 Apr 2024, 21:04:12
Project description and instructions
These data include the topology, the initial coordinates and plumed input file to setup the free-energy simulations in the S0 and S1 states of a 5-mer oligofluorene pentamer, using GROMACS 2016.3 patched with PLUMED 2.3.
Submission history
[v1] 24 Apr 2019: original submission
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