tleapsscript_hCA2

source leaprc.ff99SB
source leaprc.gaff
loadoff LIG.acpype/LIG_AC.lib
loadamberparams LIG.acpype/LIG_AC.frcmod
loadoff ../zna.lib
loadamberparams ../zna_protlig.frcmod
complex = loadpdb hCA2_1a_fix.pdb
bond complex.91.NE2 complex.ZNA.ZN
bond complex.93.NE2 complex.ZNA.ZN
bond complex.116.ND1 complex.ZNA.ZN
bond complex.ZNA.ZN complex.LIG.N31
addions complex Na+ 1
solvatebox complex TIP3PBOX 15.0
saveamberparm complex hCA2-1a_solvated_bonded.prmtop hCA2-1a_solvated_bonded.inpcrd
savepdb complex hCA2-1a_solvated_bonded.pdb
quit