Comments (1)
Luthaf
commented on August 18, 2024
Yes, the XYZ format is only written with ~6 digits of precision. Assuming the positions are in Angstroms, this should be more than enough for MD simulation trajectories.
For now, if you need perfect binary reproducibility, you should use a format that enables it, such as the NetCDF restart format (trajectory = Trajectory("filename.ncrst", "w")).
In the long term we could offer the user to select the precision to use when writing free-form text format such as xyz (but this does not guarantee perfect binary reproducibility) using the not yet implemented metadata for formats mechanism.
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