Project ID: plumID:21.019
Name: Reducing Crystal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynamics Simulations
Archive: https://github.com/mme-ucl/plumed-nest-data/raw/master/Ibuprofen_Overprediction.zip
Category: materials
Keywords: Crystal/Energy landscapes, Molecular Dynamics, Ibuprofen
PLUMED version: 2.5-mod
Contributor: Matteo Salvalaglio
Submitted on: 06 May 2021
Last revised: 04 Aug 2021
Publication: N. F. Francia, L. S. Price, M. Salvalaglio, Reducing crystal structure overprediction of ibuprofen with large scale molecular dynamics simulations. CrystEngComm. 23, 5575–5584 (2021)
PLUMED input files
| File | Compatible with |
|---|---|
| Ibuprofen_Overprediction/plumed_RDF.dat |    |
| Ibuprofen_Overprediction/plumed_mo.dat | |
| Ibuprofen_Overprediction/plumed_tor.dat | |
Last tested: 17 Apr 2024, 07:30:33
Project description and instructions
Example plumed files used for the generation of crystal cell fingerprints for the clustering and reduction of crystal energy landscapes. More information on the application of the method and on the implementation of the reduction workflow can be found here.
Submission history
[v1] 06 May 2021: original submission
[v2] 04 Aug 2021: updated doi
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