Iván Pulido
Iván Pulido
I tried building this myself in `lilac` and I'm facing a different error. 1) First I had a problem with a missing header, turns out I needed a more up...
FYI, Environment information is https://gist.github.com/ijpulidos/17980d4e60ca865a0f4dd6d5976b1db6
> * What OS are you building on? This is on Lilac which should be CentOS 7, as far as I know. But take into account that this is using...
Closing via https://github.com/choderalab/openmmtools/pull/610
Hello! I way to do this could be adjusted from the work in https://github.com/choderalab/vanilla-espaloma-experiment/blob/main/experiment/script/create_system.py , which requires OpenEye as far as I can tell. It is possible to refactor this...
Hello! I believe this is very related to the issue raised in https://github.com/choderalab/espaloma/issues/209, basically you would need to reparameterize the protein with something similar to what the following script is...
Yes,the comment on https://github.com/choderalab/perses/blob/ae5580173e321cc85014a2a780080b9b546f18bf/perses/app/relative_setup.py#L329 explains why we needed that at that instance but, as discussed, we can quickly investigate what happens if we remove the second call, since that seems...
@JenkeScheen Thanks for opening the issue! Just trying to clearly understand this. We are currently working on a streamlined way of extracting the trajectories from the simulation results (`.nc` files)....
Even if this is a minor change, this is an API breaking one. I think we should leave it to the next milestone release, where many API breaking changes will...
Yes, I'll make the changes in this branch/PR such that we run the tests that were failing with Openmm8. Thanks!