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: ml><body><h1>503 Service Unavailable</h1> No server is available to handle this request. </body></html

PLUMED input files

File Compatible with
plumed_excitedstates.dat tested on v2.6 tested on master

Last tested: 15 Oct 2019, 20:06:33

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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plumeDnest:19.018