Project ID: plumID:19.057
Name: SAXS ensembles using Martini-Beads multi-scale SAXS
Category: methods
Keywords: metainference, SAXS, martini, ensemble determination, metadynamics, protein dynamics
PLUMED version: 2.6
Contributor: Cristina Paissoni
Submitted on: 03 Jul 2019
Last revised: 23 May 2020
Publication: C. Paissoni, A. Jussupow, C. Camilloni, Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics. Journal of Chemical Theory and Computation. 16, 2825–2834 (2020)

PLUMED input files

File Compatible with
plumed-main.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 07:05:01

Project description and instructions
this is a metadynamics metainference calculation using SAXS for protein structural ensemble determination. Simulations can be run using GROMACS 2018.x and PLUMED-ISDB. This uses multiple replica simulations i.e. -multidir

Submission history
[v1] 03 Jul 2019: original submission
[v2] 23 May 2020: updated doi

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