OpenCL implementation of a docking algorithm based on PLP fitness function [1].
login to hpc-login.arnes.si
@hpc-login1 (not login2):
module load CUDA module load CMake
srun --partition=gpu -G1 ./build_and_run.sh make 1 1000
PATH: ninja, cmake, git
windows_build_w_ninja_run.bat
Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS, Oliver Korb, Thomas Stützle, and Thomas E. Exner. Journal of Chemical Information and Modeling 2009 49 (1), 84-96, DOI: 10.1021/ci800298z.