#!/bin/bash
export OMP_THREAD_LIMIT=2

# Arg1 is a ligand name like 5zcu-PYV

gnina --cpu=2 -r p01_receptor.pdbqt -l testlig-$1.mol2 --seed -337841744 --num_modes=20 --exhaustiveness=32 --config known_box.txt -o p01_$1_gnina_dock.mol2 >& p01_$1_gnina-log
gnina --cpu=2 -r p02_receptor.pdbqt -l testlig-$1.mol2 --seed -337841744 --num_modes=20 --exhaustiveness=32 --config known_box.txt -o p02_$1_gnina_dock.mol2 >& p02_$1_gnina-log
gnina --cpu=2 -r p03_receptor.pdbqt -l testlig-$1.mol2 --seed -337841744 --num_modes=20 --exhaustiveness=32 --config known_box.txt -o p03_$1_gnina_dock.mol2 >& p03_$1_gnina-log
gnina --cpu=2 -r p04_receptor.pdbqt -l testlig-$1.mol2 --seed -337841744 --num_modes=20 --exhaustiveness=32 --config known_box.txt -o p04_$1_gnina_dock.mol2 >& p04_$1_gnina-log
gnina --cpu=2 -r p05_receptor.pdbqt -l testlig-$1.mol2 --seed -337841744 --num_modes=20 --exhaustiveness=32 --config known_box.txt -o p05_$1_gnina_dock.mol2 >& p05_$1_gnina-log

