Dear All,
The following one after the main text is my script to get energies.
I put my restraint file (L001.rsr) and my initial structure (init.pdb).
I want to see the energies on initial structure without building (energy minimization) a model so that I include "max_var_iterations=0" in the script.
However, Modeller complained like that.
> Summary of failed models: T0388.B99990001.pdb ddihedr_262E> Central bond too short: 0.0000
Is there any other scripts to do the same job?
Thanks alot
----Script
from modeller.automodel import * # Load the automodel class
log.verbose() env = environ() env.io.atom_files_directory = './'
templates=('3gb1')
a = automodel(env,alnfile = 'L001.ali',knowns= templates,sequence='L001',inifile='init.pdb',csrfile = 'L001.rsr')
a.starting_model= 1 # index of the first model a.ending_model = 1 # index of the last model a.max_molpdf=10000000000000.0 a.max_var_iterations=0 a.make() # do homology modelling