[Dockdev] printing conformers

Scott Brozell sbrozell at scripps.edu
Thu Sep 18 14:53:42 PDT 2008


My preference is to send these operational questions to dock-fans
in the hope that someone besides John or me will answer them.
By the way, I invite comments on ways to foster more user 
participation on answering dock-fans.

If it aint in the manual then it dont exist :+-O
Previously, the parameter num_scored_conformers_written
controlled both the number of conformations scored by the primary scoring
function, as well as the number of conformations written.  In the new
release, these two functions have been decoupled into two user parameters:
num_scored_conformers, which sets the number of conformations to be scored
by the primary scoring function, and write_conformations, which controls
whether these conformations will be written.

Of course, on dock-fans I cannot be such a smart aleck.

On Thu, 18 Sep 2008, Carlos P Sosa wrote:

> I would like to print all the different conformers that DOCK6 scored and
> not just the final structure.  To try to accomplish that, I am looking at:
> num_scored_conformers_written                                1
> but I could not find this documented in the 6.2 manual.  What number
> should I change it to?
> Thanks,
> p.s.  More information, what I would like to do is to print all the
> different poses that DOCK6 tested with the grid-based scoring function.  A
> history of structures before it found the final pose.

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