Indeed small differences in XYZ coordinates, distances, etc. are not meaningful, although certainly a structure can shift slightly from a true optimum (all gradients are essentially zero) with rounding.
On the other hand, not every file format supports arbitrary precision (e.g., 8 decimals or more) - there's not much that babel can do about that, except by suggesting other formats with better suitability. -Geoff > On Sep 21, 2019, at 8:30 AM, Vaibhav Dixit <vaibhavadi...@gmail.com> wrote: > I have had experience with reviewers questioning the interpretation of > coordinates beyond 2nd-decimal. > Their argument was that coordinates from x-ray data are known with certainty > up to only the 2nd decimal place in Angstrom units. > Thus any variation at or beyond the third decimal shouldn't be given > significant weight especially while claiming differences between bond > distance, angles and torsions etc.
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