Project ID: plumID:20.002
Name: Exploring conformational dynamics of the extracellular Venus flytrap domain of the GABAB receptor, a path-metadynamics study
Archive: https://github.com/rocello/P-NESTs_files/raw/master/GABAB1_zip-4-NEST.zip
Category: bio
Keywords: Metadynamics, path CVs
PLUMED version: 2.4
Contributor: Riccardo Ocello
Submitted on: 12 Feb 2020
Last revised: 23 May 2020
Publication: L. S. M. Evenseth et al., Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study, Journal of Chemical Information and Modeling 60, 2294–2303 (2020)

PLUMED input files

File Compatible with
plumed-MetaD.dat tested on v2.6 tested on master

Last tested: 23 Sep 2020, 15:26:08

Project description and instructions
The following plumed.dat script allows users to perform a Well-Tempered Metadynamics on Venus fly-trap GABAB receptor, in order to simulate conformational changes (open-to-closed), along the pathMSD CV previously parametrized from multiple classical MDs trajecories. All simulations were performed using GROMACS2016 and PLUMED 2.4

Submission history
[v1] 12 Feb 2020: original submission
[v2] 23 May 2020: updated doi

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plumeDnest:20.002