Henrique Musseli Cezar
Henrique Musseli Cezar
- [x] I believe this to be a bug with Open Babel - [ ] This is a feature request ## Environment Information Open Babel version: 3.1.1 (conda-forge - Python...
First of all sorry for posting it again, I didn't know the project moved to github, so I opened two tickets at sourceforge. I'm just reposting it here since the...
##### Description This PR fixes #847. I'm not happy with the `if`s inside the loops, and fixing this would be easy for the `SP` versions, but for `SPE` there might...
When performing metainference simulations, it is possible to set `SIGMA_MEAN0=0.0` while using `NOISETYPE = OUTLIERS/MOUTLIERS`. However, since there's a division by `sigma_mean2_`, there might be divisions by zero, resulting in...
I know some MD codes do not work with multiple replicas and PLUMED. I would like to implement multiple replicas in my code, specifically for trying metainference with the ISDB...
After the latest Manjaro update, the extension shows as incompatible. 
## Expected behavior Read the checkpoint of a NPT simulation and use it as a starting point of a GCMC simulation. ## Current behavior The program crashes without a clear...
We should profile the latest HyMD version to check for bottlenecks and possible optimizations. Some of the tools we may use are: - [scalene](https://github.com/plasma-umass/scalene) - [austin](https://github.com/P403n1x87/austin) - [backfire](https://blackfire.io/)
Currently, in the [Theory](https://cascella-group-uio.github.io/HyMD/doc_pages/intramolecular_bonds.html#four-particle-bonds) part of the documentation, there's no mention of different types of dihedrals or the meaning of the `[-1]`, or the `[1.0]` in the lists. However in...
When running the `peptide` example with the `main` branch version I'm getting (not sure if it's something related with Python 3.10 or my conda installation or not): ```bash Traceback (most...