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