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[modeller_usage] HELP!! Refine part of model
I am refining a segment of my model using the refine part of model script (
http://salilab.org/modeller/manual/node28.html). Everything works fine, but
it creates so many atom clashes that when I do an energy minimization on the
structure, that the backbone of my protein snaps. Is there another way to
reduce these atom clahses? I also did a test in which I turned on bond
interactions, by setting env.edat.nonbonded_sel_atoms = 1; but there are
still too many atom clashes. Below is a copy of my script:
# Addition of restraints to the default ones
from modeller.automodel import * # Load the automodel class
log.verbose()
env = environ()
# directories for input atom files
env.io.atom_files_directory = './:../atom_files'
class mymodel(automodel):
def special_restraints(self, aln):
rsr = self.restraints
# Add some restraints from a file:
# rsr.append(file='my_rsrs1.rsr')
# Restrain the specified CA-CA distance to 10 angstroms (st. dev.=0.1)
# Use a harmonic potential and X-Y distance group.
rsr.add(atom_ids=('NZ:12', 'NZ:23'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 11.0, 0.01))
rsr.add(atom_ids=('NZ:40', 'NZ:45'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 9.5, 0.01))
rsr.add(atom_ids=('NZ:88', 'NZ:94'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 10.4, 0.01))
rsr.add(atom_ids=('NZ:94', 'NZ:96'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 10.4, 0.01))
rsr.add(atom_ids=('NZ:96', 'NZ:106'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 11.4, 0.01))
rsr.add(atom_ids=('NZ:106', 'NZ:107'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 6.5, 0.01))
rsr.add(atom_ids=('NZ:133', 'NZ:140'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 11.4, 0.01))
rsr.add(atom_ids=('NZ:206', 'NZ:208'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 3.8, 0.01))
rsr.add(atom_ids=('NZ:226', 'NZ:238'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 34.2, 0.01))
rsr.add(atom_ids=('NZ:238', 'NZ:239'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 6.9, 0.01))
rsr.add(atom_ids=('N:1', 'NZ:96'),restraint_parameters=(3, 1, 1, 27,
2, 2, 0, 11.4, 0.01))
rsr.add(atom_ids=('NZ:23', 'NZ:59'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 7.5, 0.01))
rsr.add(atom_ids=('NZ:94', 'NZ:208'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 4.5, 0.01))
rsr.add(atom_ids=('NZ:96', 'NZ:195'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 10.3, 0.01))
rsr.add(atom_ids=('NZ:96', 'NZ:208'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 7.2, 0.01))
rsr.add(atom_ids=('NZ:96', 'NZ:226'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 11.4, 0.01))
rsr.add(atom_ids=('NZ:118', 'NZ:140'),restraint_parameters=(3, 1, 1,
27, 2, 2, 0, 11.4, 0.01))
rsr.make(aln, restraint_type='ALPHA', residue_ids=('24', '39'),
spline_on_site=False)
rsr.make(aln, restraint_type='ALPHA', residue_ids=('48', '82'),
spline_on_site=False)
rsr.make(aln, restraint_type='ALPHA', residue_ids=('100', '129'),
spline_on_site=False)
rsr.make(aln, restraint_type='ALPHA', residue_ids=('134', '164'),
spline_on_site=False)
def select_atoms(self):
self.pick_atoms(selection_segment=('87:', '113:'),
selection_search='segment', pick_atoms_set=1,
res_types='all', atom_types='all',
selection_from='all', selection_status='initialize')
env = environ()
# directories for input atom files
env.io.atom_files_directory = './:../atom_files'
# selected atoms do not feel the neighborhood
env.edat.nonbonded_sel_atoms = 2
a = mymodel(env,
alnfile = 'TvLDH-mult.ali',
knowns = ('1_86','114_243'),
sequence = 'TvLDH') # code of the target
a.starting_model= 1 # index of the first model
a.ending_model = 1 # index of the last model
# (determines how many models to
calculate)
a.make() # do homology modelling