ADL: Energy is infinite in eval.cc

sethh seth.hayik at gmail.com
Fri Oct 23 07:35:31 PDT 2009


Hi,
  I'm attempting to use AutoDock 4.2.2.1 compiled in Windows XP in cygwin to
dock a ligand to a protein.  I set up the grid and dpf file in ADT 1.5.4. 
I've docked this system before on a Linux machine successfully, with
slightly different parameters.  I set it to do 2 milliong energy evals and
150 individuals.  The docking run seems to being ok, but in the output when
it gets to "BEGINNING LAMARCKIAN GENETIC ALGORITHM DOCKING" it outputs
"eval.cc:  ERROR!  energy is infinite!" and prints the line

ATOM 1 C INF 1 x y z

incrementing the atom number, but always C.

  The really weird part is that if I set the number of individuals to 50 the
run completes without any problems.  I haven't narrowed in on exactly how
many individuals this needs to happen, but I don't understand why with 50 it
runs ok, but with 100 it gives me infinite energies.  Is there anything I
can do to fix this problem?  Maybe there's a static flag in the code I can
set higher to work around this?  Any help is appreciated, thanks.
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