Hi Stamatia,
the difference between GetBestRMS and AlignMol is that GeBestRMS will
yield the lowest RMSD across all symmetry-equivalent supeirmpositions,
whereas AlignMol will yield the RMS from a single superimposition, by
default obtained overlaying atoms with the same index across the two
conformations.
See this gist for an example:
http://htmlpreview.github.io/?https://gist.githubusercontent.com/ptosco/967ed3739cdcb169cf8308502f9c5881/raw/60e20790b1a78f88abfe348029c2134f8273a9c3/GetBestRMS.html
Cheers,
p.
On 10/17/19 16:36, Stamatia Zavitsanou wrote:
What is the difference with GetBestRMS function since the AlignMol is
supposed to give me the minimum RMSD?
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