Project ID: plumID:19.020
Name: PTMetaD-WTE simulation of the Ntail IDP
Keywords: metadynamics, IDPs, protein folding
PLUMED version: 2.2
Contributor: Mattia Bernetti
Submitted on: 26 Apr 2019
Publication: M. Bernetti, M. Masetti, F. Pietrucci, M. Blackledge, M. R. Jensen, M. Recanatini, L. Mollica, A. Cavalli, Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations. The Journal of Physical Chemistry B. 121, 9572–9582 (2017)
PLUMED input files
Last tested: 22 Jun 2022, 18:05:38
Project description and instructions
Input files for the simulation of the Ntail IDP using the PTMetaD-WTE scheme. The zip comprises two directories: step-1 and step-2. The former contains the equilibrated .gro files at each of the 8 temperatures considered, plus the plumed..dat necessary to enlarge the fluctuations of the potential energy by sampling the well-tempered ensemble (WTE) along with the GROMACS (version 4.6.7) .mdp files needed to launch the simulation. The second directory includes the plumed..dat files to subsequently combine this PT-WTE scheme with a metadynamics simulation using the radius of gyration and the alpha helical content as CVs, resulting in the PTMetaD-WTE framework.
[v1] 26 Apr 2019: original submission
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