ADL: Vina: ligand size/flexiblity and 'number of steps in a run'

Oleg Trott trott at
Wed Jan 29 11:52:10 PST 2014


The expression is on line 301 of main/main.cpp.

"Exhaustiveness" is the number of runs in the current implementation

On Wed, Jan 29, 2014 at 3:51 AM, robren <RentzschR at> wrote:
> Hi Oleg and everyone,
> I have two questions, again concerning Vina's 'inner workings':
> 1) quote: 'The number of steps in a run is determined heuristically,
> depending on the size and flexibility of the ligand and the flexible side
> chains.'
> Is there a formula for this? This and/or some brief details would be greatly
> appreciated.
> 2) on top of the above there's the exhaustiveness setting. I'd just like to
> confirm that 'the number of runs is set by the exhaustiveness parameter'
> means it's a /direct / setting, i.e., number of runs = exhaustiveness?
> Thanks a lot for your support,
> Rob
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Oleg Trott, Ph.D. (Columbia University)

Staff Scientist in the Olson Lab
The Scripps Research Institute

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