Published September 7, 2022 | Version v1
Journal article Open

Simulation systems of: "A Round Robin Approach Provides a Detailed Assessment of Biomolecular Small-Angle Scattering Data Reproducibility and Yields Consensus Curves for Benchmarking"

  • 1. Saarland University

Description

MD simulation systems used for explicit-solvent SAXS/SANS calculations
presented in:

A Round Robin Approach Provides a Detailed Assessment of Biomolecular
Small-Angle Scattering Data Reproducibility and Yields Consensus
Curves for Benchmarking

Jill Trewhella, Patrice Vachette, Jan Bierma, Clement Blanchet, Emre
Brookes, Srinivas Chakravarthy, Leonie Chatzimagas, Thomas E
Cleveland, Nathan Cowieson, Ben Crossett, Anthony P Duff, Daniel
Franke, Frank Gabel, Richard E Gillilan and Melissa Graewert

Submitted to Acta Crystallographica Section D, 2022

Simulations were designed and carried out by Leonie Chatzimagas
and supervised by Jochen S. Hub
Saarland University, Theoretical Physics and Center for Biophyscis

Simulation systems are provided for GROMACS. To carry out the 
explicit-solvent SAXS/SANS calculation, use GROMACS-SWAXS:

Source code: https://gitlab.com/cbjh/gromacs-swaxs

Documentation: https://cbjh.gitlab.io/gromacs-swaxs-docs/

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