Project ID: plumID:19.050
Name: Using intrinsic surface to calculate the free energy change when nanoparticles adsorb on membranes
Category: chemistry
Keywords: metadynamics, membranes, Willard Chandler surface
Contributor: Gareth Tribello
Submitted on: 04 Jun 2019
Publication: J. Klug, C. Triguero, M. G. Del Pópolo, G. A. Tribello, Using Intrinsic Surfaces To Calculate the Free-Energy Change When Nanoparticles Adsorb on Membranes, The Journal of Physical Chemistry B 122, 6417–6422 (2018)

PLUMED input files

File Compatible with
plumed_histogram.dat tested on v2.6 tested on master
plumed_metad.dat tested on v2.6 tested on master
plumed_reweight.dat tested on v2.6 tested on master

Last tested: 23 Sep 2020, 15:31:04

Project description and instructions
The input files were used to perform a metadynamics simulation in which a nanoparticle was forced to adsorb and desorb from a membrane surface. The free energy as a function of the distance between the nanoparticle and the surface was computed. As discussed in the attached article molecular dynamics simulations were performed using GROMACS 5 and the non-polarizable MARTINI model.

Submission history
[v1] 04 Jun 2019: original submission

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