tleap -s -f leaprc.ff99SB
addAtomTypes { { "C1" "C" "sp3" } { "HT" "H" "sp3" } { "OT" "O" "sp3"} }
loadamberparams nptnst.frcmod
loadoff twat.lib
loadoff lec.lib
loadoff aln.lib
com = loadpdb lig.pdb
check com
solvateOct com TIP3PBOX 12.0
charge com
addions com K+ 0
addions com Cl- 0
saveamberparm com lig_solvated.prmtop lig_solvated.inpcrd