ADL: error with docking
KWierenga at med.miami.edu
Wed Oct 3 12:12:20 PDT 2007
We are trying to dock an enzyme with a ligand that we know inhibits enzyme function. With autogrid set up, and autodocking starting, the log (glg) file is massive. I include a part of the run, where we end up in a endless loop. Please advice, we are wondering whether we are setting things up wrong.
BEGINNING COMPUTATION OF UNBOUND EXTENDED STATE USING LGA
Date: Wed Oct 3 11:24:02 2007
Creating an initial population of 150 individuals.
Assigning a random translation, a random orientation and 3 random torsions to each of the 150 individuals.
NOTE: All energies are equal in population; re-initializing. (Try Number 1)
NOTE: All energies are equal in population; re-initializing. (Try Number 2)
NOTE: All energies are equal in population; re-initializing. (Try Number 3)
etc, etc, etc
Thank you for the advice in advance
Klaas and Manshu
More information about the autodock