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Published June 17, 2023 | Version 2023.6.17
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molssi-seamm/lammps_step: Bugfix: fixed more issues with heat flux and Class 2 forcefields.

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

Description

  • Avoided using centroid/stress/atom for heat flux in standard NVE, NVT, ... dynamics with Class 2 forcefield.
  • Added option to not use centroid/stress/atom for any forcefield.

Files

molssi-seamm/lammps_step-2023.6.17.zip

Files (4.1 MB)

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md5:358a779f76a36716308dca52512ff062
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