Published October 9, 2025
| Version 3.0.0
Software
Open
qcscine/swoose: Release 3.0.0
Creators
- 1. Department of Chemistry and Applied Biosciences, ETH Zurich
Description
Changes:
- changed the minimum subsystem size for the fragment generation during QM/MM parametrization from 20 to 4. This allows the user to define QM region center atoms more flexibly.
- enable the export of the SFAM MM model in the XML file format, which can be interfaced with OpenMM.
- SFAM parameter files now also include an index map for the C6 coefficients. Furthermore, they can be used even if they define more parameters than needed for the given system.
- SFAM atom types can now be read/written from/to a file.
Files
qcscine/swoose-3.0.0.zip
Files
(6.0 MB)
| Name | Size | Download all |
|---|---|---|
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md5:5618a69c49f4289fc78e2520ede75b3c
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6.0 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/qcscine/swoose/tree/3.0.0 (URL)
Software
- Repository URL
- https://github.com/qcscine/swoose