CLG68
CLG68
I'm not sure about RAM, my PCs have 96GB. However, you need a minimum of VRAM; for ex, I can run a GPCR (about 350 AA) + ligand + ion,...
Be careful with the result... I reported that some time ago: https://github.com/jwohlwend/boltz/issues/458 My wrapper script corrects the pdb files at the end of a run so it is not a...
wow, thank for testing that. I was about to start a screen. For sure I'm not going to use the new kernel even if it is faster.
Even with --no_kernel, Boltz-x2 creates x% of weird ligand 3D structures and RDKit cannot map the bound order from these structures using their own smiles as template. I get errors...
Thank you very much for this test. I'll try again the new kernel. Did your monitor the time it took with and w/o cueq? For me, cueq shaves off only...
Thank you very much . So the issue 391 is solved with cueq. For the speed, it gives me a good idea of what to expect when everything works well....
Hi, I'm working with GPCRs, so around 400 residues/protein, on a 16gb-GPU. On a 8Gb-GPU, 400 is already too much. My scripts generate 1 folder per docking so they do...