PLUMED-NEST

Project ID: plumID:19.069
Name: Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen
Archive: https://github.com/mme-ucl/plumed-nest-data/raw/master/ibuprofen_solvent_interfaces_input_and_plumed.zip
Category: materials
Keywords: ibuprofen, crystal, solvent, surface
PLUMED version: 2.3
Contributor: Matteo Salvalaglio
Submitted on: 21 Sep 2019
Publication: V. Marinova, G. P. F. Wood, I. Marziano, M. Salvalaglio, Solvent Dynamics and Thermodynamics at the Crystal–Solution Interface of Ibuprofen. Crystal Growth & Design. 19, 6534–6541 (2019)

PLUMED input files

File	Compatible with
…nt_interfaces_input_and_plumed/002_face/plumed.dat
…nt_interfaces_input_and_plumed/011_face/plumed.dat
…_interfaces_input_and_plumed/100_apolar/plumed.dat
…t_interfaces_input_and_plumed/100_polar/plumed.dat
…nt_interfaces_input_and_plumed/110_face/plumed.dat
…terfaces_input_and_plumed/bulk_solution/plumed.dat

Last tested: 22 Apr 2024, 21:06:21

Project description and instructions
PLUMED files used in the analysis of MD trajectories of crystal/solution interfaces generated with GROMACS. Example surface configurations and Force field parameters are included in the archive. More info can be found here.

Submission history
[v1] 21 Sep 2019: original submission

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