Subject: [modeller_usage] Simple modeling with ligand
From: "Francesco Pietra" <>
Date: Wed, 30 Jul 2008 20:35:06 +0200
I was trying to widen the script model-single.log of tutorial "Basic
example' to treat also a ligand
from modeller import *
from modeller.automodel import *
env = environ()
env.io.hetatm = True
a = automodel(env, alnfile='xxx.ali',
knowns='XXX', sequence='yyy',
assess_methods=(assess.DOPE, assess.GA341))
a.starting_model = 1
a.ending_model = 5
a.make()
The five model were built without the ligand. Much obliged for getting
a correction of this script.
Thanks
francesco pietra