
   LeDock_Nova

** Efficient torsion optimization
** Displaceable explicit water docking
** Parallel computing support

===============================================================================

Case A: non-metalloenzyme docking

lepro_nova PDB_entry.pdb 
OMP_NUM_THREADS=10 ledock_nova dock.in

===============================================================================

Case B: metalloenzyme docking

lepro_nova PDB_entry.pdb -metal -p
OMP_NUM_THREADS=10 ledock_nova dock.in -psf

===============================================================================

Case C: docking with displaceable waters

lepro_nova PDB_entry.pdb -metal -p
lesite dock.in -psf
OMP_NUM_THREADS=10 ledock_nova dock.in -psf -water

===============================================================================

Notes:
1. The SDF format is recommended for ligands.

2. For optimal performance, choose a thread count that does not exceed the 
   number of poses and divide the total number of poses evenly.


