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While I think this is really creative.. what does the Grimme group (or others) need before adopting Avogadro 2?
Happy to start a conversation over e-mail too. Thanks!
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Hi,
I have used vina-gpu with some ligands.
In the config file I have used the lines:
num_modes = 5
log = vina-gpu2_docking_res_small_sample_size.log
The first lines of the log file are the f…
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If you ever got curious.
JOSS reviewers data from [the public list](https://docs.google.com/spreadsheets/d/1PAPRJ63yq9aPC1COLjaQp8mHmEq3rZUzwUYxTulyu78/edit#gid=856801822).
```
*** The 20 most "b…
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Dear Samuel,
I have been very interested in your research regarding "force rdf" calculations and implemented my own version to postprocess reaction properties from AIMD simultions in VASP. Your code …
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**Describe the bug**
Reading in a V3000 file, single bonds with CFG=2 (stereo either) lose that information. The bond is neither drawn wavy nor output to a new mol block as CFG2
**To Reproduce*…
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**Is your feature request related to a problem? Please describe.**
One "repair" I have in mind: I read a .sdf file; rdkit crashes because an N has valence 4 (instead of 3).
I think, crashing is a …
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A video tutorial on this process can be found here: https://www.youtube.com/watch?v=ZnXBa9RdliU
![Untitled video (2)](https://github.com/TomkUCL/SARS-CoV-2-Helicase-nsp13-Public-Antivirals-Virtual-…
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Hello,
I want to perform flexible docking. However, when I run `vina`, the job doesn't proceed. No error is raised. I checked the rigid and flexible parts of the receptor, and it seems like somethi…
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Hi! Great project!
After getting dependencies installed, the download went without errors. But I'm wondering about the result...
https://link.springer.com/search?facet-content-type=%22Book%22&…
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This is an interesting article that describes a well-engineered, robust/reproducible, and very accessible (Jupyter notebooks) Poisson-Boltzmann solver. The authors have done an excellent job describin…