Any thorough guide on writing constraint file for docking? #642
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I saw the usage of constraint file (*.tbl) in the examples, which would be an extremely useful feature. |
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The syntax follows the CNS/Xplor syntax. Some explanations can be found in Box4 of our Nature Protocols paper (https://www.nature.com/nprot/journal/v5/n5/abs/nprot.2010.32.html). And some additional info in: https://doi.org/10.1038/s41596-018-0017-6 Further, for ambiguous restraints we do have a server which can help you generate those: https://wenmr.science.uu.nl/gentbl/ And some info can be found as well in our online tutorials, e.g.: |
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The syntax follows the CNS/Xplor syntax. Some explanations can be found in Box4 of our Nature Protocols paper (https://www.nature.com/nprot/journal/v5/n5/abs/nprot.2010.32.html).
And some additional info in: https://doi.org/10.1038/s41596-018-0017-6
Further, for ambiguous restraints we do have a server which can help you generate those: https://wenmr.science.uu.nl/gentbl/
And some info can be found as well in our online tutorials, e.g.:
https://www.bonvinlab.org/education/HADDOCK24/HADDOCK24-local-tutorial/#defining-restraints-for-docking