Dear All, I want to build a model including 3 disulfide bridges, but my script could not build bridges while modelling. Can you give me some suggestion on how to make the bridges-making script work?
from modeller import * from modeller.automodel import *
log.verbose() env = environ()
env.schedule_scale = physical.values(default=1.0, soft_sphere=0.7) env.io.atom_files_directory = ['.', '../atom_files']
a = automodel(env, alnfile='GBSS1-mult.ali',knowns=('2r4tA','3copA','3cx4A'), sequence='GBSS1')
class automodel: def special_patches(self, aln): self.patch(residue_type='DISU', residues=(self.residues['151'],self.residues['181'])) self.patch(residue_type='DISU', residues=(self.residues['422'],self.residues['448'])) self.patch(residue_type='DISU', residues=(self.residues['420'],self.residues['482']))
a.starting_model =1 a.ending_model = 60
a.library_schedule = autosched.slow a.max_var_iterations = 300
a.md_level = refine.very_slow
a.repeat_optimization = 8 a.max_molpdf = 1e8
a.use_parallel_job(j) a.make()