Project ID: plumID:19.025
Name: Metadynamic metainference Convergence towards force field independent structural ensembles of a disordered peptide
Archive: https://github.com/carlocamilloni/papers-data/raw/master/zip-for-nest/2017/mm-egwas.zip
Category: bio
Keywords: metainference, NMR, protein dynamics, force-fields
PLUMED version: 2.4
Contributor: Carlo Camilloni
Submitted on: 03 May 2019
Publication: T. Löhr, A. Jussupow, C. Camilloni, Metadynamic metainference: Convergence towards force field independent structural ensembles of a disordered peptide, The Journal of Chemical Physics 146, 165102 (2017)

PLUMED input files

File Compatible with
mm-egwas/run-c22/plumed.dat tested on v2.5 tested on master

Last tested: 18 Aug 2019, 14:17:11

Project description and instructions
this is a metadynamic metainference calculation using chemical shifts, residual dipolar coupling and chemical shifts to infere the intramolecular dynamics of a short peptide. By using multiple force-fields it is possible to show how the final result converges towards a common conformational ensemble. Simulations are performed with gromacs 2016 or newer

Submission history
[v1] 03 May 2019: original submission

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plumeDnest:19.025