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Defect Description: In quizzes section after going 'Back to theory' link it shows theory with some other options in which if we select quizzes option it shows questions but submission button doesn't r…
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https://github.com/Becksteinlab/MDPOW/blob/8ac954929f43f07bff661248245dc775761ce435/mdpow/tests/test_automated_dihedral_analysis.py#L35
- link to test cleanup PR once 217 is merged, review all test…
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Basically get rid networkx and use some sort of itp file.
@xinmeng2020 has the tools to set up writing all the info to the input h5 file, but it will be time consuming anyway.
This will allow fo…
Lun4m updated
8 months ago
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pytest summary info:
```
FAILED rpxdock/tests/test_homog.py::test_align_lines_dof_dihedral_basic - assert False
FAILED rpxdock/tests/rotamer/test_richardson.py::test_richardson_space - assert (153,…
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Dear developer,
Based on the tutorial you provided for generating graphene oxide, I have obtained the pbd file of the target graphene. Now I want to ask how to further directly obtain its opls force …
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The 'old' SireIO:Amber() object that implements readCrdTop() is still needed because the new parser doesn't create a SIreMol::AmberParameters object for each loaded molecule. This object is needed f…
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I think it would be a good idea to have `dicyclic_group` similar to `quaternion_group`.
(Regarding the parameter, I personally would favour `dicyclic_group(n)` yielding a group of order `4n`, but …
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@swails and @hainm, I'd like your feedback on this in particular since we've discussed things like this in the past (e.g. #179).
Since they are really designed to operate on a single input structure …
drroe updated
7 years ago
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Write generic FFD functions and put them as a library. Make them customizable, so that people can import instead of writing their own `twist` functions etc. every time they want to run an optimization…
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**Tool:**
Glycam structure Evaluation.
**Bug Description:**
Running the 4 structures in the Glycam API for evaluation I am getting error messages with the pattern
```
Problem with the metada…