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The current implementation of Group.unwrap(PR [#2189](https://github.com/MDAnalysis/mdanalysis/pull/2189)) works for bonded structures.
This method should also work for molecules which are part of th…
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### My Question is...
My molecule has two parts, A and B. I want to calculate the interaction between AB, but I don't want to consider the AB interaction within the same molecule. What should I do
kkivg updated
6 months ago
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Can I check is it contain specific Molecule?
I'm trying to change color of that specific Molecule in Editor's objects like below picture.
FurtherMore, if color changed Molecule's atom or bond are c…
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Currently in `openff-benchmark optimize execute`, execution occurs per spec in the specified season, iterating through all selected molecules. This is normally just fine, but if a user wants to re-run…
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Hi, thanks for an exemplary data availability!
I would like to use your dataset for an analysis, and have found the molecule coordinates allright, but I was wondering where I can find the cell type…
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Great work!
But I have a sample question.
Why do we use these values for normalization?
How to get these values?
```
dists={
'VSA_EState1': ('betaprime', (0.12979362790686721, 2.0084510281…
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## Bug Report
##### SUMMARY
When running the ansible-galaxy command, I get the following:
```
ERROR! Unexpected Exception, this is probably a bug: cannot import name 'CollectionRequirement' f…
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When I add 200 MW of biomass gasification to a blank `nl2019` scenario and add 50% CCS, I get [this scenario](http://localhost:4000/saved_scenarios/4996).
When I then want to query the primary biog…
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qubekit run -sm CC -n ethane -p 5e
Parametrising molecule with openff_unconstrained-1.3.0.offxml.
/usr/local/lib/python3.10/site-packages/openff/interchange/smirnoff/_create.py:145: UserWarning: Aut…