ADL: error with docking

Wierenga, Klaas KWierenga at med.miami.edu
Wed Oct 3 12:12:20 PDT 2007


Hi,

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



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