-
Hi Devs,
I am using gromacs-2022.5 with the plumed patch 2.8.2. I stumbled upon a weird issue, which I do not understand at all.
Ultimately, I want to use SASA as a collective variable for a si…
-
See https://github.com/MDAnalysis/MDAnalysisData/issues/62#issuecomment-1785944239
🔴 Test after deployment FAILED https://github.com/MDAnalysis/MDAnalysisData/actions/runs/6698031942/job/1819919755…
-
#### Describe the bug
The prompt occasionally throws this error.
```
Exception ignored in:
BrokenPipeError: [Errno…
-
Really great work here, thank you! Very nice to have such an easy way to run hremd with openmm.
I generated my openmm system outside of femto and ran a short hremd simulation following your tutoria…
-
## Expected behavior ##
CHANGELOG chronicles all releases.
Given that this is code taken wholesale from MDAnalysis where it had been since 0.16.0, I'd also expect to see an acknowledgement of th…
-
running the code on python 3.9.10 , with xgboost v1.6.2 results in the following exception :
Exception has occurred: XGBoostError
[23:52:59] /tmp/abs_40obctay9q/croots/recipe/xgboost-split_16595…
-
Good afternoon! I am trying to learn ProLIF for protein-protein fingerprint interactions.
The idea would be to cluster the interactions from the heatmap and extract the most representative frames fro…
-
-
Hi All,
Today I installed PyContact following instructions to my best (I use python 3.8, installed MDAnalysis, cloned the repository of PyContact and installed it). However, I keep on getting the er…
-
Hi,
I am tring to installing MDAnalysis by pip.
After installation I try the following command:
pytest --disable-pytest-warnings --pyargs MDAnalysisTests
============================= test sessi…