PLUMED-NEST-TEST-SITE

Project ID: plumID:19.015
Name: Ibuprofen conformational dynamics and thermodynamics surface
Archive: https://github.com/mme-ucl/plumed-nest-data/raw/master/Ibuprofen_conformers_JCTC.zip
Category: materials
Keywords: Ibuprofen, crystal, surface, solvents, conformers, metadynamics
PLUMED version: 2.3
Contributor: Matteo Salvalaglio
Submitted on: 23 Apr 2019
Publication: V. Marinova, G. P. F. Wood, I. Marziano, M. Salvalaglio, Dynamics and Thermodynamics of Ibuprofen Conformational Isomerism at the Crystal/Solution Interface. Journal of Chemical Theory and Computation. 14, 6484–6494 (2018)

PLUMED input files

File	Compatible with
adsorbed/100_apolar/plumed_restart.dat
adsorbed/100_polar/plumed_restart.dat
solid/plumed_restart.dat
solution/plumed_restart.dat
surface/100_apolar/plumed_kinetics.dat
surface/100_apolar/plumed_restart.dat
surface/100_polar/plumed_kinetics.dat
surface/100_polar/plumed_restart.dat

Last tested: 22 Apr 2025, 10:19:52

Project description and instructions
Input files for metadynamics simulations performed with GROMACS 5.1.4 patched with PLUMED 2.3.

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

Submission history
[v1] 23 Apr 2019: original submission

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