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                                            decortja

linalg.svd: The algorithm failed to converge because the input matrix contained non-finite values.

I have the same error screening a library of molecules against the same protein. Did you ever figure out a reason? Or can anyone help? My inference parameters are: `--inference_steps...

Install problem?

Yeah package maintenance seems like a profound hassle, I'm sorry. The only other requirements beyond your directions are (1) python < 3.11, and (2) install vmd-python >= 2.0.4 (current version...

Install problem?

Hi again! Sorry, hopefully one last install issue I've encountered. When I run dabble, I get the error ``` DabbleError (line 773): AMBER forcefield files 'leaprc.lipid14' not found Dabble requires...

Install problem?

Ah, I see the problem. New versions of AmberTools store leaprc.lipid14 in a subdirectory of cmd called `oldff`. I solved this issue by creating a symlink in the parent cmd/...