Published June 17, 2023
| Version 2023.6.17
Software
Open
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)
Name | Size | Download all |
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md5:358a779f76a36716308dca52512ff062
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Additional details
Related works
- Is supplement to
- https://github.com/molssi-seamm/lammps_step/tree/2023.6.17 (URL)