Published July 21, 2024
| Version 2024.7.21
Software
Open
molssi-seamm/lammps_step: Improved handling of trajectories and results
Authors/Creators
- 1. @MolSSI
- 2. University of Notre Dame
- 3. @VirginiaTech @MolSSI
- 4. @pyupio
Description
- Improved control over the trajectories of positions, veloicties, etc. to allow the user to give the number of points in the trajectory rather than the time interval of samples
- Added volume of the cell to properties, and the cell lengths, density, and volume for NVE and NVT, where those parameters don't vary but are nonetheless useful in subsequent analysis.
Files
molssi-seamm/lammps_step-2024.7.21.zip
Files
(4.1 MB)
| Name | Size | Download all |
|---|---|---|
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md5:f198fbe4204173f246d534b56a818b7b
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4.1 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/molssi-seamm/lammps_step/tree/2024.7.21 (URL)