ADL: Grid box spacing in Vina
diogo.stmart at gmail.com
Wed Sep 9 08:53:09 PDT 2020
The spacing in Vina is hard-coded to 0.375 angstrom. The only way to change
the spacing is to edit the source code and recompile Vina.
The size of the box does not affect the number of monte carlo steps, so the
runtime won't change much, but it will take a little longer to calculate a
larger box. It may be a good idea to increase "--exhaustiveness" if the box
is too large.
Hope this helps,
On Wed, 9 Sep 2020 at 03:26, <josh at rosabio.tech> wrote:
> Hey guys,
> Apologies if this has been asked before. I am playing around with
> Grid Box sizes, total grid points and exhaustiveness parameters in Vina,
> trying to get the largest search space for my systems without incurring
> excessively long runs. I am wondering, what influence does ‘total grid
> points per map’ have on a Vina run? I believe I read somewhere that the
> spacing term is more important for Autodock4 rather than Vina.
> I have tried increasing the size of my Grid Box by increasing spacing
> to 1
> A, and thus producing a larger grid box for a lower ‘Grid Points Per
> term – but I am not sure it is that influential in the length of my
> runs –
> can anyone advise on this?
> Many thanks,
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