Thanks but when I do
mdl = complete_pdb(env, 'TvLDH.B99990002.pdb') to mdl = complete_pdb(env, 'TvLDH.pdb')
The first one is the one with the lowest energy in my case and the second one is the template. I get exactly the same data from TvLDH.profile Is that logical ? how can I evaluate more my models ?
Thanks a lot Mohammad
from modeller import * from modeller.scripts import complete_pdb
log.verbose() # request verbose output env = environ() env.libs.topology.read(file='$(LIB)/top_heav.lib') # read topology env.libs.parameters.read(file='$(LIB)/par.lib') # read parameters
# read model file mdl = complete_pdb(env, 'TvLDH.B99990002.pdb')
# Assess with DOPE: s = selection(mdl) # all atom selection s.assess_dope(output='ENERGY_PROFILE NO_REPORT', file='TvLDH.profile', normalize_profile=True, smoothing_window=15)
On Tue, Jul 24, 2018 at 2:00 PM Modeller Caretaker < modeller-care@salilab.org> wrote:
> On 07/24/2018 07:42 AM, Mohammad Goodarzi wrote: > > I am following this toturial > > https://salilab.org/modeller/tutorial/basic.html > > would you please tell me which script I have to change ? > > That would be the script you mentioned in your original email, > evaluate_model.py. > > Ben Webb, Modeller Caretaker > -- > modeller-care@salilab.org https://salilab.org/modeller/ > Modeller mail list: https://salilab.org/mailman/listinfo/modeller_usage >