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. S. Adjiman, M. Salvalaglio, Rationalising the difference in crystallisability of two sulflowers using efficient in silico methods. CrystEngComm. 24, 6830–6838 (2022)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed_meta.dat |   |
Last tested: 16 Jan 2025, 20:24:48
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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