Project ID: plumID:19.004
Name: MI Ubiquitin
Category: bio
Keywords: metainference, NMR
PLUMED version: 2.5
Contributor: Max Bonomi
Submitted on: 14 Apr 2019
Last revised: 06 May 2019
Publication: M. Bonomi, C. Camilloni, A. Cavalli, M. Vendruscolo, Metainference: A Bayesian inference method for heterogeneous systems, Science Advances 2, e1501177 (2016)

PLUMED input files

File Compatible with
MI-UBQ/16REP/plumed_16REP.dat tested on v2.7 tested on master
MI-UBQ/4REP/plumed_4REP.dat tested on v2.7 tested on master
MI-UBQ/8REP/plumed_8REP.dat tested on v2.7 tested on master

Last tested: 12 May 2021, 10:26:44

Project description and instructions
Metainference is used to model a conformational ensemble of Ubiquitin using NMR chemical shifts and residual dipolar couplings data. 4, 8, and 16 metainference replicas are used. The archive contains the GROMACS input files (SETUP directory, GROMACS 2018), along with the PLUMED input files (16REP, 4REP, 8REP, and DATA directories). These files have been updated to work with PLUMED version > 2.4.

Submission history
[v1] 14 Apr 2019: original submission
[v2] 06 May 2019: update description

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