Protein MD Setup tutorial using BioExcel Building Blocks (biobb)
Based on the official GROMACS tutorial.
This tutorial aims to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Lysozyme protein (PDB code 1AKI).
Copyright & Licensing
This software has been developed in the MMB group at the BSC & IRB for the European BioExcel, funded by the European Commission (EU H2020 823830, EU H2020 675728).
- (c) 2015-2023 Barcelona Supercomputing Center
- (c) 2015-2023 Institute for Research in Biomedicine
Licensed under the Apache License 2.0, see the file LICENSE for details.
Version History
Version 6 (latest) Created 4th Mar 2024 at 14:12 by Genís Bayarri
Update to BioBB 4.1.*
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Version-6
bab3b25
Version 5 Created 26th Jul 2023 at 10:17 by Genís Bayarri
Fixed importlib_metadata bug
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Version-5
f86759d
Version 4 Created 13th Apr 2023 at 16:35 by Genís Bayarri
Update to BioBB 4.0.*
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Version-4
efc1897
Version 3 Created 15th Sep 2022 at 10:24 by Genís Bayarri
Update to BioBB 3.8.*. taken from Git commit 77a78a
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Version-3
471a68f
Version 2 Created 1st Jul 2021 at 15:51 by Douglas Lowe
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Version-2
d4040dc
Version 1 (earliest) Created 7th May 2021 at 14:51 by Douglas Lowe
Uses GROMACS 2020.4 and BioExcel Building Blocks version 3.5. Taken from Git commit a81b483
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master
46c5b2e
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Views: 6801 Downloads: 1511
Created: 7th May 2021 at 14:51
Last updated: 13th Apr 2023 at 16:40
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