ADL: Grid box spacing in Vina

josh at rosabio.tech josh at rosabio.tech
Wed Sep 9 03:25:12 PDT 2020


   Hey guys,


   Apologies if this has been asked before. I am playing around with different
   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 Map’
   term – but I am not sure it is that influential in the length of my runs –
   can anyone advise on this?


   Many thanks,


   Josh


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