GPU_Docking workflow make sure nvcc works which nvcc If output gives some path of nvcc then it is installed correctly In supercomputing environment you might need to load via module

export CUDA INCLUDE and LIBRARY paths

export GPU_INCLUDE_PATH=/usr/local/cuda-12.0/include

export GPU_LIBRARY_PATH=/usr/local/cuda-12.0/lib64

Compile the code

make DEVICE=GPU NUMWI=128

Export the gpuduck path

export PATH="/home/raja/workdir/AutoDock-GPU/bin:$PATH"

Run the docking (single dock)

autodock_gpu_128wi -ffile 6lu7_1/rigidReceptor.maps.fld -lfile L1.pdbqt --flexres 6lu7_1/flexRec.pdbqt -nrun 100 -lsmet ad -resnam lig1

Run the automatic docking of multiple ligands via bash script

./LoopDock.sh