PLUMED-NEST

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

File	Compatible with
REM-FEP/replica001/plumed.dat
REM-FEP/replica002/plumed.dat
REM-FEP/replica003/plumed.dat
REM-FEP/replica004/plumed.dat
REM-FEP/replica005/plumed.dat
REM-FEP/replica006/plumed.dat
REM-FEP/replica007/plumed.dat
REM-FEP/replica008/plumed.dat
REM-FEP/replica009/plumed.dat
REM-FEP/replica010/plumed.dat
REM-FEP/replica011/plumed.dat
REM-FEP/replica012/plumed.dat
REM-FEP/replica013/plumed.dat
REM-FEP/replica014/plumed.dat
REM-FEP/replica015/plumed.dat
REM-FEP/replica016/plumed.dat
REM-FEP/replica017/plumed.dat
REM-FEP/replica018/plumed.dat
REM-FEP/replica019/plumed.dat
REM-FEP/replica020/plumed.dat

Last tested: 24 Mar 2023, 17:26:05

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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