search

KavrakiLab / EnGens

6 stars 0 forks source link

Trajectory alignment error #26

Open romanchemist opened 1 month ago

romanchemist commented 1 month ago

Hi! I have some problem. I suppoused that it caused by my trajectories, but I take your example files and it's same type error right at the beginning of work...

engens_error

AnjaConev commented 1 month ago

Hi, thank you for using EnGens!

Could you describe the environment that you are working in? Is it on Google Colab or are you using the docker image locally?

romanchemist commented 1 month ago

I've installed it locally from conda with no using docker ("2. Conda environment build" from README.md) . yml file is in zip conda_engens.zip

AnjaConev commented 1 month ago

Hi! I just reinstalled it on my machine and I was not getting the same issue. Are you using the pentapeptide example trajectories or your own trajectory?

One thing to try is possibly running: mdconvert --help To make sure mdconvert is installed properly in your environment

romanchemist commented 4 weeks ago

I used your files (This can be seen in the screenshot above). mdconvert gives a warning, but it seems uncritical image

romanchemist commented 4 weeks ago

Also I try to select the active center and I get a similar error. Apparently it really is a matter of my packages. But then it’s surprising that you were able to run everything correctly with my environment... If you can tell me something about the open mm mdconvert or something else, I’ll be grateful image