PLUMED-NEST

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: 14 Dec 2024, 09:48:44

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

Submission history
[v1] 23 Apr 2019: original submission

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