RMSD Parameters in Smina

Scoring and Minimization with AutoDock Vina

Status: Beta

Brought to you by: dkoes

RMSD Parameters in Smina

Forum: Help and Feedback

Creator: Michael Carter

Created: 2019-02-08

Updated: 2019-02-13

Michael Carter - 2019-02-08

Hi,

I have been running some docking experiments using Smina and I have been struggling to understand how to implement the --min_rmsd_filter argument.

I have tried using several values for this:

--min_rmsd_filter = 1
--min_rmsd_filter = 0.1
--min_rmsd_filter = 10

Everytime this parameter is adjusted I obtain exactly the same poses. I wondered if this value has to be an integer? Also is there a maximum value that this filter can have, and above which it is ignored?

Many Thanks,
Michael

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David Koes - 2019-02-12

Sorry for the delayed response - it's been difficult to find the time to look into this. It was indeed a bug (the commandline option was being ignored). I've pushed a fix to the code and rebuilt the binaries.

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Michael Carter - 2019-02-13

Great. I will run some tests with the new binaries and let you know if it works.

Many Thanks,
Michael

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