Make sure that AMBERHOME points to /usr/local/amber16 :
# # cat leap.script source leaprc.protein.fb15 source leaprc.water.fb3 fsd1 = loadPdb aligned.pdb check fsd1 solvateBox fsd1 TIP3PFBOX 9.5 iso addions fsd1 Cl- 5 saveAmberParm fsd1 fsd1.prmtop fsd1.crd savepdb fsd1 fsd1.pdb # # tleap -s -f leap.script #