Project ID: plumID:19.050
Name: Using intrinsic surface to calculate the free energy change when nanoparticles adsorb on membranes
Archive: https://github.com/gtribello/plumed-inputs/raw/master/Membranes/inputs.zip
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 |   |
| plumed_metad.dat |  |
| plumed_reweight.dat | |
Last tested: 22 Apr 2024, 20:54:49
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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