# Set up complex for GBSA simulation with OBC model.

# Load AMBER ff99sb-ildn forcefield for protein.
source leaprc.ff99SBildn

# Load GAFF parameters for ligand.
source leaprc.gaff

# Set GB radii to recommended values for OBC.
set default PBRadii mbondi2

# Load in protein (with all residues modeled in).
receptor = loadPdb ../../modeller/output.pdb

# Load parameters for ligand.
loadAmberParams ../../antechamber/bosutinib.gaff.frcmod

# Load ligand.
ligand = loadMol2 ../../antechamber/bosutinib.gaff.mol2

# Create complex.
complex = combine { receptor ligand }

# Check complex.
check complex

# Report on net charge.
charge complex

# Write parameters.
saveAmberParm ligand ligand.prmtop ligand.crd
saveAmberParm receptor receptor.prmtop receptor.crd
saveAmberParm complex complex.prmtop complex.crd

# Exit
quit