solvate_stretch.script

source leaprc.ff99SB
loadamberparams frcmod.spce
WAT = SPC
set WAT.1 name "SPC"
mol = loadpdb fcp1_stretch.pdb
addhydr mol
parmchk mol
saveamberparm mol fcp1_stretch.top fcp1_stretch.crd
addions mol Na+ 0
saveamberparm mol fcp1_stretch_ion.top fcp1_stretch_ion.crd
solvateoct mol SPCBOX 12.0 iso
savepdb mol fcp1_stretch_pme.pdb
saveamberparm mol fcp1_stretch_pme.top fcp1_stretch_pme.crd
quit