[Dock-fans] Generating New Orientations
Adam Griffith
griffith at caltech.edu
Wed Apr 1 19:36:12 PDT 2009
My question is regarding generating ligand orientations with Dock 6.2
where only bump-grid filtering is used (no energies).
It is my understanding that if I use the same ligand, sphere set, and
bump grid, and ask for 100 ligand orientations, I will always get the
same output poses, no matter how many times I run Dock. Is there any
way to generate *new* orientations for the same ligand/sphere/bumpgrid
combination?
For example, I might first ask for 100 orientations, but then decide I
need to perform additional sampling. In order to generate 100 *new*
orientations, I must ask Dock for *200* orientations, the first 100 of
which will be the same as from the previous run.
Is there any way to avoid redoing the previous work? Is there a random
seed that I can set that will give me 100 new orientations each time I
run with the same settings? Can I ask Dock for 200 orientations, but
tell it to skip the first 100 (or however many I asked for in the
previous run)?
Thank you,
Adam
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