ADL: Energy is infinite in eval.cc
seth.hayik at gmail.com
Fri Oct 23 07:35:31 PDT 2009
I'm attempting to use AutoDock 126.96.36.199 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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