Andreas Tillack

While it looks like the search efficiency (@diogomart please test) might be OK now, overall there does not seem to be an actual speedup (if you normalize by the number...

@vaghasiyautsav The dlg output file (i.e. `result.dlg`) can be converted into a pdbqt file (i.e. `result.pdbqt`) using the following command: `grep "DOCKED:" result.dlg | cut -c9- > result.pdbqt` I hope...

@kotenok2000 Please try replacing `-std=c++11` with `-std=gnu++11`.

@BenWibking Adding `-framework Metal -framework Cocoa` to the linker flags is needed on macOS. The following build script works for me (i use llvm from brew in order to get...

Turns out a related problem for our project is that OpenMP/Serial bails with the same problems - this was caused by PR #675 changing the previous default behavior. @noelchalmers comment...

@fedeserral I added `--output-cluster-poses` in PR #208 which is newer than the last release. We will create a new release soon as there's a ton more new things ;-) For...

@Yuwei-Pan Which version of AD-GPU are you using and what GPU are you running on?

@Yuwei-Pan Also, one thing to try is to run the AD-GPU OpenCL version using `make DEVICE=OCLGPU NUMWI=128 OVERLAP=ON`. While Cuda and OpenCL should be functionally similar there may be some...

Great, thank you for the following up!