Project ID: plumID:19.064
Name: Amphiphilic Peptide Binding on Crystalline vs. Amorphous Silica from Molecular Dynamics Simulations
Category: materials
Keywords: metadynamics, peptide-surface binding
PLUMED version: 2.4
Contributor: Jim Pfaendtner
Submitted on: 20 Aug 2019
Publication: J. Sampath, J. Pfaendtner, Amphiphilic peptide binding on crystalline vs. amorphous silica from molecular dynamics simulations. Molecular Physics. 117, 3642–3650 (2019)

PLUMED input files

File Compatible with
LKA14/plumed_Amph.dat tested on v2.9 tested on master
LKA14/plumed_Crys.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 07:04:30

Project description and instructions
The plumed.dat files correspond to the input used for parallel tempering metadynamics in the well tempered ensemble runs. The HILLS files correspond to the Gaussian hills deposited during the simulation, used to generate free energy profiles. The simulations were performed with GROMACS 2018.3.

Submission history
[v1] 20 Aug 2019: original submission

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