SEAMM Dielectric Constant Plug-in
A SEAMM plug-in for the static dielectric constant of liquids and electrolytes from MD.
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/dielectric_constant_step/index.html
Code: https://github.com/molssi-seamm/dielectric_constant_step
Features
The static dielectric constant of liquids, and of the solvent of electrolytes, from the fluctuations of the dipole of the cell, with errors from runs or blocks, the running estimate and the dipole’s correlation time.
Runs its own MD or analyzes the MD earlier in the flowchart, from SEAMM’s H5MD files.
Acknowledgements
This package was created with the molssi-seamm/cookiecutter-seamm-plugin tool, which is based on the excellent Cookiecutter.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.
History
- 2026.10.17 – First release: the static dielectric constant
The static dielectric constant of liquids, and of the solvent of electrolytes, from the fluctuations of the dipole of the cell in MD with fixed charges, with errors from independent runs or blocks, the running estimate and the correlation time of the dipole.
Runs its own MD or analyzes the MD earlier in the flowchart, and checks before the job runs that the MD samples the positions often enough.
1 maintainer
Metadata
1 maintainer
Release files for dielectric-constant-step 2026.10.17
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| dielectric_constant_step-2026.10.17.tar.gz | 311.2 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| dielectric_constant_step-2026.10.17-py2.py3-none-any.whl | Python 2, Python 3 | none | any | Details |
Total release size: 332.3 kB
Release files / dielectric_constant_step-2026.10.17.tar.gz
| Download URL | dielectric_constant_step-2026.10.17.tar.gz |
|---|---|
| Size | 311.2 kB |
| Tags | Source |
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Release files / dielectric_constant_step-2026.10.17-py2.py3-none-any.whl
| Download URL | dielectric_constant_step-2026.10.17-py2.py3-none-any.whl |
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| Size | 21.1 kB |
| Tags | Python 2 Python 3 |
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