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Published November 7, 2023 | Version 2023.11.7
Software Open

molssi-seamm/lammps_step: Bugfix: properties that are constant

Authors/Creators

  • 1. University of Notre Dame
  • 2. @VirginiaTech @MolSSI
  • 3. @pyupio

Description

A property, such as the total energy, can be a constant over an MD run due to precision of the trajectory. This caused errors because the autocorrelation function is not defined. These cases are now detected and the ACF not calculated for them.

Files

molssi-seamm/lammps_step-2023.11.7.zip

Files (4.1 MB)

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md5:6986a84509661f771886f633a95c7ee2
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Additional details

Related works

Is supplement to
Software: https://github.com/molssi-seamm/lammps_step/tree/2023.11.7 (URL)