SEAMM Liquid Structure Plug-in
A SEAMM plug-in for the structure of liquids and solutions from molecular dynamics: radial distribution functions, coordination numbers, ion pairing and solvation shells.
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/liquid_structure_step/index.html
Features
Partial radial distribution functions with errors, their first peaks and minima, and coordination numbers, with fixed cutoffs where the minima mislead.
The pairing of ions: free, solvent-separated (SSIP), contact (CIP) and aggregated (AGG) pairs, also for clusters.
Solvation shells: coordination numbers per solvent, the most common shells, pairing, and residence times.
Runs its own MD or analyzes 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
- 2026.10.16 – First release: the structure of liquids and solutions
Radial distribution functions of pairs of sites, with errors, their first peaks and minima, and coordination numbers, with fixed cutoffs where the minima mislead.
The pairing of ions: each cation free, in a solvent-separated (SSIP) or contact (CIP) pair, or in an aggregate (AGG).
The solvation shells of solutes: the coordination number of each solvent, the most common shells, pairing, and residence times.
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 liquid-structure-step 2026.10.16
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| liquid_structure_step-2026.10.16.tar.gz | 328.4 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| liquid_structure_step-2026.10.16-py2.py3-none-any.whl | Python 2, Python 3 | none | any | Details |
Total release size: 361.8 kB
Release files / liquid_structure_step-2026.10.16.tar.gz
| Download URL | liquid_structure_step-2026.10.16.tar.gz |
|---|---|
| Size | 328.4 kB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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Release files / liquid_structure_step-2026.10.16-py2.py3-none-any.whl
| Download URL | liquid_structure_step-2026.10.16-py2.py3-none-any.whl |
|---|---|
| Size | 33.4 kB |
| Tags | Python 2 Python 3 |
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SHA-256 checksum How to use checksums |
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