Dear Modellers
I am fitting a protein with cofactors in a cryo-em density using grid_search. It works but the fitted structure does’t include anymore the HETATM fields with the cofactors.
My input looks
env = environ() env.io.hetatm = True env.libs.topology.read(file='$(LIB)/top_heav.lib') # read topology env.libs.parameters.read(file='$(LIB)/par.lib') # read parameters …
den.grid_search(em_density_format='MRC', num_structures=1, em_pdb_name=struct, chains_num=[1], start_type='SPECIFIC', number_of_steps=1000, angular_step_size=30., temperature=150., best_docked_models=1, translate_type='RANDOM', em_fit_output_file='modem.log’)
Is this something that is not supported or I am doing something wrong?
Best, Carlo _______
Department of Biosciences University of Milano Via Celoria 26 - 20133 Milano, Italy
www: sites.unimi.it/camilloni http://sites.unimi.it/camilloni www: bioscienze.bio http://bioscienzebio.unimi.it/