Project ID: plumID:19.064
Name: Amphiphilic Peptide Binding on Crystalline vs. Amorphous Silica from Molecular Dynamics Simulations
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
Last tested: 25 Jan 2020, 15:41:02
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.
[v1] 20 Aug 2019: original submission
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