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Dear All,
When I perform a single point energy evaluation with Vina and AD4 force field (on a pose generated with ADFR), I am never able to obtain a perfect match with the energy terms for the end …
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The ligand of autodock vina molecular docking contains boron, which cannot be completed
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Maybe we can use the following to create a lighter variant which runs entirely in the browser of the user:
## Docking
AutoDock Vina
* [Webina](https://durrantlab.pitt.edu/webina-download/): …
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:thought_balloon: I find that an include guard like “[`VINA_H`](https://github.com/ccsb-scripps/AutoDock-Vina/blob/d13f9e93e253573b01ffbb28cfd1e2dd26ff9002/src/lib/vina.h#L23 "Update candidate")” is t…
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https://www.biodasturchi.uz/posts/2023-06-13-autodock-and-vina-calsium-channel.html
Ushbu natijalar to'liq yakunlanmagan
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Hi developers,
Recently I've tested covalent docking using AutoDock-FR in our internal pipeline, and I found few questions regarding usages and conformational search algorithms between different engi…
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Hi,
Thank you for all the hard work put into the making AutoDock Vina great!
I have a small sugestion, if possible, to make the Hydrogen-bonding score term accessible by including it Vina.score/e…
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Is there any plan to add python support for autodock-vina for the M1 Macs? This would be super useful!
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Scripts:
```bash
Unidock --receptor 1ipb_protein_only.pdbqt \
--ligand_index ligands.idx \
--reference ligands/M7G.sdf \
--scoring vina \
--center_x 10.671 \
…
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https://github.com/ccsb-scripps/AutoDock-Vina/blob/d13f9e93e253573b01ffbb28cfd1e2dd26ff9002/docs/source/docking_hydrated.rst?plain=1#L138
When I use Vina forcefield, I get this error: `ERROR: Affin…