Project ID: plumID:22.034
Name: Rationalising the difference in crystallisability of two Sulflowers using efficient in silico methods
Archive: https://github.com/mme-ucl/plumed-nest-data/raw/master/Sulflowers_plumed.dat.zip
Category: materials
Keywords: metadynamics, crystallizability, crystal structure prediction, sulflower, persulforated coronene
PLUMED version: 2.4
Contributor: Matteo Salvalaglio
Submitted on: 20 Sep 2022
Publication: I. J. Sugden, N. F. Francia, T. Jensen, C. Adjiman, M. Salvalaglio, Rationalising the difference in crystallisability of two Sulflowers using efficient in silico methods. CrystEngComm (2022)

PLUMED input files

File Compatible with
plumed_meta.dat tested on v2.8 tested on master

Last tested: 27 Sep 2022, 18:18:02

Project description and instructions
Example input file for performing metadynamics simulations as discussed in Rationalising the difference in crystallisability of two Sulflowers using efficient in silico methods, Isaac J. Sugden, Nicholas F. Francia, Torsten Jensen,c Claire S. Adjiman, and Matteo Salvalaglio, CrystEngComm, 2022.

Submission history
[v1] 20 Sep 2022: original submission

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plumeDnest:22.034