Re: [rDock-list-def] Population failure - not enough diversity?

[Sergio R. C. <sru...@gm...>]

Dear Parker,

We have been trying to reproduce the error you are getting, but we have not
succeeded.
Have you identified which molecule is giving this error?
Could you please send the prm, receptor and ligand files? (Or, at least,
the prm and ligand files?)
The more information we can get, the easiest it will be for us to try to
solve this uncommon error.
Thank you!
Best,

Sergio





2014-06-24 23:56 GMT+02:00 Parker de Waal <Par...@va...>:

> Hello,
>
> Recently I've been developing and training a HTVS campaign using the NCI
> Diversity set IV as a test set. However when I went to upscale to the full
> NCI DTP dataset containing ~270,000 compounds I am greeted with the
> following error:
>
> RBT_DOCKING_ERROR at ../src/lib/RbtPopulation.cxx, line 81
> Population failure - not enough diversity
>
> my input is as follows using SF3:
>
> numb=1
> for file in ../../compound_screens/SCREEN_NAME/split*sd; do
>         rbdock -i $file -o docking/first_run/$numb -r receptor.prm -p
> dock.prm -n 10 &
>         numb=$((numb + 1))
>         sleep 20
> done
>
> For my input sdf I used openbabel to protonate and generate 3D coordinates
> before splitting for docking.
>
> If anyone could help I would greatly appreciate it.
>
> Best,
> Parker
>
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