leap input with TIP4P water

Load parameters

loadAmberParams ../../input-files/bosutinib.frcmod
source leaprc.protein.ff14SB
source leaprc.gaff2
source leaprc.water.tip4pew
source ../../input-files/leaprc.nme
set default FlexibleWater on

Load molecules

cAbl      = loadPdb ../../input-files/cAbl-bosutinib_nowat.pdb
bosutinib = loadMol2 ../../input-files/bosutinib.gaff.mol2
water     = loadPdb ../../input-files/water-bosutinib.pdb

Create complex

complex = combine { cAbl bosutinib water }

Check charge

check complex

Solvate systems

solvateBox complex TIP4PEWBOX 9.0 iso
addIonsRand complex Na+ 0
addIonsRand complex Cl- 0

Save prmtop and inpcrd files

saveAmberParm complex complex.top complex.inpcrd
savePDB complex complex.pdb

quit