PLUMED-NEST

Project ID: plumID:21.052
Name: On the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets
Archive: https://github.com/mme-ucl/plumed-nest-data/raw/master/002_input_and_plumed.zip
Category: materials
Keywords: Ibuprofen, unbinding, WTmetaD
PLUMED version: 2.5
Contributor: Matteo Salvalaglio
Submitted on: 18 Dec 2021
Publication: V. Marinova, G. P. F. Wood, I. Marziano, M. Salvalaglio, Investigating the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets. Crystal Growth & Design. 22, 3034–3041 (2022)

PLUMED input files

File	Compatible with
002_acetonitrile_plumed.dat
002_butanol_plumed.dat
002_cyclohexane_plumed.dat
002_cyclohexanone_plumed.dat
002_ethanol_plumed.dat
002_ethyl-acetate_plumed.dat
002_hexane_plumed.dat
002_methanol_plumed.dat
002_toluene_plumed.dat
002_trichloromethane_plumed.dat
002_water_plumed.dat

Last tested: 18 Mar 2025, 09:53:57

Project description and instructions
Input structure and plumed files for sampling the formation of a surface vacancy in Ibuprofen crystals, 002 face. Input files for the 011 and 100 faces are available here and here, respectively. The MD engine used was GROMACS. See also plumID:19.069 and plumID:19.015. For MFI, please see here.

Submission history
[v1] 18 Dec 2021: original submission

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