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 tested on v2.10 tested on master
…nt_interfaces_input_and_plumed/011_face/plumed.dat tested on v2.10 tested on master
…_interfaces_input_and_plumed/100_apolar/plumed.dat tested on v2.10 tested on master
…t_interfaces_input_and_plumed/100_polar/plumed.dat tested on v2.10 tested on master
…nt_interfaces_input_and_plumed/110_face/plumed.dat tested on v2.10 tested on master

Last tested: 22 Apr 2025, 10:14:35

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.

Click here to open manual pages for actions used in this project.

Submission history
[v1] 21 Sep 2019: original submission

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plumeDnest:19.069