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 tested on v2.5 tested on master
adsorbed/100_polar/plumed_restart.dat tested on v2.5 tested on master
solid/plumed_restart.dat tested on v2.5 tested on master
solution/plumed_restart.dat tested on v2.5 tested on master
surface/100_apolar/plumed_kinetics.dat tested on v2.5 tested on master
surface/100_apolar/plumed_restart.dat tested on v2.5 tested on master
surface/100_polar/plumed_kinetics.dat tested on v2.5 tested on master
surface/100_polar/plumed_restart.dat tested on v2.5 tested on master

Last tested: 18 Aug 2019, 14:17:43

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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plumeDnest:19.015