[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[modeller_usage] Simple modeling with ligand

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

The five model were built without the ligand. Much obliged for getting
a correction of this script.

francesco pietra