Yuejiang Yu comments

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                                            Yuejiang Yu

Same ligands, same protein PDBQTs - Only fast mode is working

Hi Andrea, Since the warning repeats for every ligand, it is probably caused by insufficient GPU global memory. Please use `--max_gpu_memory` (in MB) to limit the maximum memory usage of...

Same ligands, same protein PDBQTs - Only fast mode is working

Thanks for your report. Don't worry, this situation is normal. Since the memory usage patterns on different GPUs (especially RTX series) vary, it's hard to predict the exactly memory of...

Same ligands, same protein PDBQTs - Only fast mode is working

> > Did you play setting the max_gpu_memory to lower values e.g. 20000 or less..Do some tests lowering until you get the docking poses...it worked for me. > > On...

Unable to dock

Hi, Please make sure more than 12 GB memory is available. Or you can try `--max_gpu_memory` option. If it doesn't work, I'm afraid Titan-V GPU is not supported so far....

Can't find mgltools properly

@YNYuan

Error: could not open "" for reading.

@YNYuan Maybe the output of unidock_tools is "" which causes the failure of reading in unidock?

Error: could not open "" for reading.

> @YNYuan Maybe the output of unidock_tools is "" which causes the failure of reading in unidock? Sorry, I found that `multi_bias` option is on. The bias file is not...